REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2aa2_1_A DATA FIRST_RESID 727 DATA SEQUENCE LSTISRALTP SPVMVLENIE PEIVYAGYDS SKPDTAENLL STLNRLAGKQ DATA SEQUENCE MIQVVKWAKV LPGFKNLPLE DQITLIQYSW MSLSSFALSW RSYKHTNSQF DATA SEQUENCE LYFAPDLVFN EEKMHQSAMY ELCQGMHQIS LQFVRLQLTF EEYTIMKVLL DATA SEQUENCE LLSTIPKDGL KSQAAFEEMR TNYIKELRKM VTXXXXXSGQ SWQRFYQLTK DATA SEQUENCE LLDSMHDLVS DLLEFCFYTF RESHALKVEF PAMLVEIISD QLPKVESGNA DATA SEQUENCE KPLYFHR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 727 L HA 0.000 nan 4.340 nan 0.000 0.249 727 L C 0.000 176.868 176.870 -0.003 0.000 1.165 727 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 727 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 728 S N -0.964 114.735 115.700 -0.003 0.000 2.659 728 S HA 0.520 4.990 4.470 0.001 0.000 0.312 728 S C 1.354 175.952 174.600 -0.002 0.000 1.114 728 S CA 0.592 58.791 58.200 -0.002 0.000 1.063 728 S CB 1.451 64.650 63.200 -0.001 0.000 0.996 728 S HN 0.404 nan 8.310 nan 0.000 0.478 729 T N 5.592 120.145 114.554 -0.002 0.000 2.746 729 T HA -0.062 4.289 4.350 0.001 0.000 0.267 729 T C 1.734 176.432 174.700 -0.002 0.000 1.039 729 T CA 1.604 63.703 62.100 -0.003 0.000 1.142 729 T CB -0.263 68.604 68.868 -0.002 0.000 0.866 729 T HN 0.681 nan 8.240 nan 0.000 0.444 730 I N 1.544 122.113 120.570 -0.001 0.000 2.163 730 I HA -0.185 3.986 4.170 0.001 0.000 0.240 730 I C 2.861 178.978 176.117 0.001 0.000 1.081 730 I CA 1.482 62.782 61.300 0.000 0.000 1.353 730 I CB -0.543 37.458 38.000 0.001 0.000 1.054 730 I HN 0.320 nan 8.210 nan 0.000 0.407 731 S N 1.346 117.047 115.700 0.000 0.000 2.383 731 S HA -0.256 4.215 4.470 0.001 0.000 0.229 731 S C 2.436 177.036 174.600 -0.001 0.000 1.030 731 S CA 1.494 59.695 58.200 0.001 0.000 1.002 731 S CB -0.902 62.299 63.200 0.001 0.000 0.829 731 S HN 0.471 nan 8.310 nan 0.000 0.467 732 R N 1.287 121.786 120.500 -0.003 0.000 2.092 732 R HA 0.408 4.748 4.340 0.001 0.000 0.231 732 R C 2.635 178.932 176.300 -0.005 0.000 1.119 732 R CA 1.693 57.790 56.100 -0.005 0.000 0.970 732 R CB -1.735 28.561 30.300 -0.007 0.000 0.864 732 R HN 0.795 nan 8.270 nan 0.000 0.440 733 A N 0.137 122.955 122.820 -0.003 0.000 2.016 733 A HA 0.255 4.575 4.320 0.001 0.000 0.217 733 A C 2.233 179.817 177.584 -0.000 0.000 1.162 733 A CA 1.027 53.062 52.037 -0.003 0.000 0.662 733 A CB 0.003 19.002 19.000 -0.002 0.000 0.812 733 A HN 0.420 nan 8.150 nan 0.000 0.450 734 L N -0.379 120.844 121.223 0.001 0.000 2.477 734 L HA 0.040 4.380 4.340 0.001 0.000 0.220 734 L C 0.360 177.233 176.870 0.005 0.000 1.106 734 L CA -0.001 54.841 54.840 0.004 0.000 0.851 734 L CB -0.224 41.838 42.059 0.006 0.000 0.994 734 L HN 0.129 nan 8.230 nan 0.000 0.462 735 T N 3.144 117.700 114.554 0.003 0.000 2.867 735 T HA 0.087 4.438 4.350 0.001 0.000 0.297 735 T C -1.948 172.755 174.700 0.004 0.000 0.989 735 T CA -0.768 61.334 62.100 0.003 0.000 1.159 735 T CB 0.305 69.172 68.868 -0.002 0.000 0.928 735 T HN 0.097 nan 8.240 nan 0.000 0.538 736 P HA 0.155 nan 4.420 nan 0.000 0.271 736 P C -0.047 177.257 177.300 0.007 0.000 1.218 736 P CA -0.544 62.564 63.100 0.014 0.000 0.780 736 P CB 0.534 32.249 31.700 0.025 0.000 0.901 737 S N 2.426 118.130 115.700 0.006 0.000 2.584 737 S HA 0.139 4.610 4.470 0.001 0.000 0.270 737 S C -1.273 173.327 174.600 -0.000 0.000 1.346 737 S CA -0.868 57.330 58.200 -0.005 0.000 1.018 737 S CB -0.122 63.076 63.200 -0.004 0.000 0.899 737 S HN 0.389 nan 8.310 nan 0.000 0.542 738 P HA -0.117 nan 4.420 nan 0.000 0.217 738 P C 1.527 178.848 177.300 0.035 0.000 1.148 738 P CA 0.697 63.791 63.100 -0.009 0.000 0.828 738 P CB -0.079 31.568 31.700 -0.090 0.000 0.783 739 V N -0.734 119.194 119.914 0.023 0.000 2.515 739 V HA -0.172 3.949 4.120 0.001 0.000 0.250 739 V C 2.583 178.710 176.094 0.055 0.000 1.058 739 V CA 1.470 63.790 62.300 0.033 0.000 1.064 739 V CB -0.944 30.889 31.823 0.016 0.000 0.675 739 V HN 0.012 nan 8.190 nan 0.000 0.461 740 M N -0.414 119.218 119.600 0.054 0.000 2.132 740 M HA -0.078 4.403 4.480 0.001 0.000 0.263 740 M C 2.344 178.695 176.300 0.085 0.000 1.065 740 M CA 2.033 57.377 55.300 0.072 0.000 1.122 740 M CB -0.869 31.762 32.600 0.052 0.000 1.365 740 M HN 0.353 nan 8.290 nan 0.000 0.411 741 V N 0.090 120.046 119.914 0.069 0.000 2.515 741 V HA -0.196 3.925 4.120 0.001 0.000 0.250 741 V C 2.112 178.267 176.094 0.102 0.000 1.058 741 V CA 1.274 63.618 62.300 0.073 0.000 1.064 741 V CB -0.409 31.444 31.823 0.049 0.000 0.675 741 V HN 0.466 nan 8.190 nan 0.000 0.461 742 L N 0.276 121.561 121.223 0.104 0.000 2.083 742 L HA -0.170 4.171 4.340 0.001 0.000 0.209 742 L C 2.738 179.721 176.870 0.187 0.000 1.083 742 L CA 2.361 57.281 54.840 0.133 0.000 0.752 742 L CB -0.602 41.496 42.059 0.065 0.000 0.899 742 L HN 0.534 nan 8.230 nan 0.000 0.433 743 E N 0.301 120.625 120.200 0.206 0.000 2.072 743 E HA -0.204 4.147 4.350 0.001 0.000 0.191 743 E C 1.850 178.606 176.600 0.259 0.000 0.985 743 E CA 1.089 57.698 56.400 0.347 0.000 0.801 743 E CB 0.165 30.073 29.700 0.346 0.000 0.750 743 E HN 0.472 nan 8.360 nan 0.000 0.452 744 N N 1.104 119.913 118.700 0.182 0.000 2.188 744 N HA -0.149 4.592 4.740 0.001 0.000 0.184 744 N C 2.063 177.673 175.510 0.167 0.000 1.018 744 N CA 1.502 54.640 53.050 0.146 0.000 0.858 744 N CB -0.303 38.248 38.487 0.107 0.000 0.989 744 N HN 0.506 nan 8.380 nan 0.000 0.426 745 I N -1.109 119.580 120.570 0.198 0.000 3.728 745 I HA 0.175 4.346 4.170 0.001 0.000 0.307 745 I C 0.332 176.678 176.117 0.381 0.000 1.276 745 I CA -0.189 61.260 61.300 0.248 0.000 1.285 745 I CB -0.163 37.952 38.000 0.192 0.000 1.038 745 I HN -0.245 nan 8.210 nan 0.000 0.445 746 E N 4.648 125.047 120.200 0.331 0.000 2.480 746 E HA 0.151 4.502 4.350 0.001 0.000 0.258 746 E C -2.017 174.696 176.600 0.188 0.000 0.984 746 E CA -1.793 54.757 56.400 0.250 0.000 0.930 746 E CB 0.250 30.149 29.700 0.332 0.000 0.936 746 E HN 0.286 nan 8.360 nan 0.000 0.466 747 P HA 0.035 nan 4.420 nan 0.000 0.269 747 P C -0.541 176.832 177.300 0.122 0.000 1.215 747 P CA -0.104 63.063 63.100 0.113 0.000 0.780 747 P CB 0.610 32.351 31.700 0.068 0.000 0.898 748 E N 1.062 121.336 120.200 0.123 0.000 2.390 748 E HA 0.194 4.545 4.350 0.001 0.000 0.261 748 E C 0.545 177.221 176.600 0.126 0.000 1.076 748 E CA -0.482 55.993 56.400 0.126 0.000 0.905 748 E CB 0.536 30.311 29.700 0.124 0.000 0.984 748 E HN 0.379 nan 8.360 nan 0.000 0.427 749 I N 1.970 122.613 120.570 0.122 0.000 2.683 749 I HA -0.086 4.085 4.170 0.001 0.000 0.286 749 I C 0.753 176.932 176.117 0.103 0.000 1.175 749 I CA 0.001 61.355 61.300 0.090 0.000 1.429 749 I CB 0.242 38.261 38.000 0.031 0.000 1.371 749 I HN 0.164 nan 8.210 nan 0.000 0.569 750 V N 5.964 125.929 119.914 0.084 0.000 2.617 750 V HA 0.392 4.513 4.120 0.001 0.000 0.298 750 V C -0.691 175.444 176.094 0.069 0.000 1.048 750 V CA -0.537 61.849 62.300 0.142 0.000 0.964 750 V CB 1.348 33.246 31.823 0.126 0.000 1.004 750 V HN 0.420 nan 8.190 nan 0.000 0.466 751 Y N 2.987 123.313 120.300 0.042 0.000 2.301 751 Y HA 0.663 5.214 4.550 0.001 0.000 0.325 751 Y C 1.321 177.244 175.900 0.039 0.000 1.203 751 Y CA 0.186 58.304 58.100 0.030 0.000 1.255 751 Y CB 1.801 40.278 38.460 0.027 0.000 1.232 751 Y HN 0.854 nan 8.280 nan 0.000 0.501 752 A N 1.908 124.809 122.820 0.135 0.000 2.021 752 A HA 0.282 4.602 4.320 0.001 0.000 0.216 752 A C 1.708 179.377 177.584 0.142 0.000 1.163 752 A CA 0.815 52.918 52.037 0.111 0.000 0.676 752 A CB -1.019 18.018 19.000 0.062 0.000 0.818 752 A HN 1.463 nan 8.150 nan 0.000 0.453 753 G N -1.729 107.178 108.800 0.178 0.000 2.225 753 G HA2 -0.298 3.662 3.960 0.001 0.000 0.264 753 G HA3 -0.298 3.662 3.960 0.001 0.000 0.264 753 G C -0.052 174.931 174.900 0.138 0.000 1.060 753 G CA 0.210 45.389 45.100 0.133 0.000 0.833 753 G HN 1.056 nan 8.290 nan 0.000 0.498 754 Y N 1.358 121.679 120.300 0.034 0.000 2.544 754 Y HA 0.442 4.993 4.550 0.001 0.000 0.330 754 Y C 0.304 176.208 175.900 0.008 0.000 1.136 754 Y CA -0.803 57.305 58.100 0.014 0.000 1.417 754 Y CB 0.996 39.462 38.460 0.009 0.000 1.229 754 Y HN 0.182 nan 8.280 nan 0.000 0.532 755 D N 4.411 124.519 120.400 -0.486 0.000 2.441 755 D HA 0.041 4.681 4.640 0.001 0.000 0.221 755 D C 0.720 176.517 176.300 -0.837 0.000 1.156 755 D CA 0.250 53.959 54.000 -0.485 0.000 0.896 755 D CB 1.204 41.860 40.800 -0.239 0.000 1.028 755 D HN 0.739 nan 8.370 nan 0.000 0.509 756 S N 2.070 117.317 115.700 -0.755 0.000 2.469 756 S HA -0.152 4.318 4.470 0.001 0.000 0.238 756 S C 1.933 176.371 174.600 -0.271 0.000 0.998 756 S CA 1.487 59.356 58.200 -0.552 0.000 0.957 756 S CB 0.102 63.164 63.200 -0.229 0.000 0.764 756 S HN 0.593 nan 8.310 nan 0.000 0.514 757 S N 0.516 116.082 115.700 -0.223 0.000 2.395 757 S HA 0.116 4.587 4.470 0.001 0.000 0.225 757 S C 0.749 175.283 174.600 -0.109 0.000 1.027 757 S CA 0.172 58.295 58.200 -0.129 0.000 0.965 757 S CB -0.330 62.809 63.200 -0.101 0.000 0.812 757 S HN 0.395 nan 8.310 nan 0.000 0.482 758 K N 3.164 123.484 120.400 -0.132 0.000 2.319 758 K HA 0.242 4.563 4.320 0.001 0.000 0.265 758 K C -2.433 174.135 176.600 -0.052 0.000 1.000 758 K CA -1.548 54.690 56.287 -0.082 0.000 0.943 758 K CB -0.013 32.442 32.500 -0.076 0.000 0.950 758 K HN 0.326 nan 8.250 nan 0.000 0.485 759 P HA -0.006 nan 4.420 nan 0.000 0.271 759 P C -0.916 176.391 177.300 0.011 0.000 1.218 759 P CA -0.062 63.032 63.100 -0.009 0.000 0.780 759 P CB 0.528 32.222 31.700 -0.010 0.000 0.901 760 D N 1.926 122.333 120.400 0.011 0.000 2.713 760 D HA 0.091 4.731 4.640 0.001 0.000 0.229 760 D C 0.818 177.116 176.300 -0.004 0.000 1.136 760 D CA 0.343 54.348 54.000 0.009 0.000 1.010 760 D CB -0.228 40.557 40.800 -0.025 0.000 1.084 760 D HN 0.378 nan 8.370 nan 0.000 0.495 761 T N -3.323 111.238 114.554 0.013 0.000 2.912 761 T HA 0.559 4.909 4.350 0.001 0.000 0.280 761 T C 1.539 176.259 174.700 0.035 0.000 0.989 761 T CA -0.666 61.445 62.100 0.019 0.000 0.995 761 T CB 1.993 70.873 68.868 0.019 0.000 1.077 761 T HN 0.020 nan 8.240 nan 0.000 0.531 762 A N 0.594 123.446 122.820 0.054 0.000 1.877 762 A HA 0.090 4.411 4.320 0.001 0.000 0.216 762 A C 2.628 180.259 177.584 0.078 0.000 1.186 762 A CA 2.184 54.273 52.037 0.085 0.000 0.620 762 A CB -1.881 17.191 19.000 0.120 0.000 0.822 762 A HN 1.183 nan 8.150 nan 0.000 0.443 763 E N 0.342 120.578 120.200 0.059 0.000 2.070 763 E HA -0.321 4.029 4.350 0.001 0.000 0.197 763 E C 1.718 178.337 176.600 0.032 0.000 1.004 763 E CA 2.013 58.439 56.400 0.043 0.000 0.805 763 E CB -1.301 28.414 29.700 0.025 0.000 0.744 763 E HN 0.896 nan 8.360 nan 0.000 0.451 764 N N -0.381 118.340 118.700 0.035 0.000 2.135 764 N HA 0.032 4.772 4.740 0.001 0.000 0.186 764 N C 2.089 177.635 175.510 0.060 0.000 1.027 764 N CA 1.171 54.246 53.050 0.041 0.000 0.849 764 N CB -0.114 38.400 38.487 0.044 0.000 1.002 764 N HN 0.325 nan 8.380 nan 0.000 0.425 765 L N 0.888 122.150 121.223 0.065 0.000 2.056 765 L HA -0.126 4.215 4.340 0.001 0.000 0.207 765 L C 2.122 179.016 176.870 0.039 0.000 1.078 765 L CA 0.892 55.775 54.840 0.072 0.000 0.749 765 L CB -0.431 41.664 42.059 0.060 0.000 0.901 765 L HN 0.227 nan 8.230 nan 0.000 0.433 766 L N -1.155 120.092 121.223 0.041 0.000 2.093 766 L HA -0.149 4.192 4.340 0.001 0.000 0.208 766 L C 2.709 179.535 176.870 -0.072 0.000 1.085 766 L CA 0.877 55.724 54.840 0.011 0.000 0.755 766 L CB -0.473 41.639 42.059 0.088 0.000 0.904 766 L HN 0.188 nan 8.230 nan 0.000 0.435 767 S N -0.670 114.996 115.700 -0.057 0.000 2.368 767 S HA -0.165 4.306 4.470 0.001 0.000 0.225 767 S C 2.021 176.585 174.600 -0.060 0.000 1.030 767 S CA 1.814 59.960 58.200 -0.091 0.000 0.999 767 S CB -0.261 62.917 63.200 -0.036 0.000 0.844 767 S HN 0.428 nan 8.310 nan 0.000 0.459 768 T N 2.905 117.455 114.554 -0.008 0.000 2.746 768 T HA 0.018 4.369 4.350 0.001 0.000 0.267 768 T C 1.740 176.421 174.700 -0.032 0.000 1.039 768 T CA 0.969 63.083 62.100 0.023 0.000 1.142 768 T CB -0.416 68.519 68.868 0.112 0.000 0.866 768 T HN 0.247 nan 8.240 nan 0.000 0.444 769 L N 1.037 122.202 121.223 -0.098 0.000 2.083 769 L HA -0.098 4.243 4.340 0.001 0.000 0.209 769 L C 2.537 179.371 176.870 -0.060 0.000 1.083 769 L CA 0.923 55.667 54.840 -0.160 0.000 0.752 769 L CB -0.564 41.324 42.059 -0.285 0.000 0.899 769 L HN 0.207 nan 8.230 nan 0.000 0.433 770 N N -0.063 118.586 118.700 -0.086 0.000 2.188 770 N HA -0.177 4.563 4.740 0.001 0.000 0.184 770 N C 1.866 177.376 175.510 -0.001 0.000 1.018 770 N CA 0.937 53.943 53.050 -0.074 0.000 0.858 770 N CB -0.265 38.011 38.487 -0.351 0.000 0.989 770 N HN 0.283 nan 8.380 nan 0.000 0.426 771 R N 0.610 121.104 120.500 -0.010 0.000 2.075 771 R HA -0.071 4.269 4.340 0.001 0.000 0.232 771 R C 2.047 178.377 176.300 0.051 0.000 1.126 771 R CA 0.864 56.981 56.100 0.028 0.000 0.963 771 R CB -0.374 29.943 30.300 0.028 0.000 0.858 771 R HN 0.133 nan 8.270 nan 0.000 0.435 772 L N 0.951 122.201 121.223 0.045 0.000 2.046 772 L HA -0.069 4.272 4.340 0.001 0.000 0.208 772 L C 2.274 179.201 176.870 0.095 0.000 1.077 772 L CA 2.165 57.044 54.840 0.065 0.000 0.747 772 L CB -0.716 41.367 42.059 0.040 0.000 0.896 772 L HN 0.225 nan 8.230 nan 0.000 0.432 773 A N -0.359 122.530 122.820 0.115 0.000 1.908 773 A HA -0.104 4.217 4.320 0.001 0.000 0.218 773 A C 2.362 180.028 177.584 0.137 0.000 1.181 773 A CA 1.683 53.830 52.037 0.182 0.000 0.627 773 A CB -1.659 17.509 19.000 0.280 0.000 0.818 773 A HN 0.548 nan 8.150 nan 0.000 0.445 774 G N -0.291 108.564 108.800 0.092 0.000 2.446 774 G HA2 -0.254 3.706 3.960 0.001 0.000 0.217 774 G HA3 -0.254 3.706 3.960 0.001 0.000 0.217 774 G C 1.677 176.619 174.900 0.072 0.000 1.168 774 G CA 1.140 46.277 45.100 0.062 0.000 0.771 774 G HN 0.591 nan 8.290 nan 0.000 0.551 775 K N 0.093 120.541 120.400 0.081 0.000 2.057 775 K HA -0.100 4.221 4.320 0.001 0.000 0.207 775 K C 2.750 179.407 176.600 0.095 0.000 1.049 775 K CA 1.391 57.729 56.287 0.085 0.000 0.931 775 K CB -0.185 32.370 32.500 0.091 0.000 0.714 775 K HN 0.386 nan 8.250 nan 0.000 0.440 776 Q N -0.128 119.735 119.800 0.105 0.000 2.079 776 Q HA -0.059 4.282 4.340 0.001 0.000 0.200 776 Q C 2.114 178.181 176.000 0.112 0.000 0.974 776 Q CA 1.042 56.911 55.803 0.109 0.000 0.840 776 Q CB -0.006 28.807 28.738 0.124 0.000 0.898 776 Q HN 0.225 nan 8.270 nan 0.000 0.430 777 M N 0.148 119.821 119.600 0.121 0.000 2.279 777 M HA -0.108 4.372 4.480 0.001 0.000 0.264 777 M C 2.052 178.413 176.300 0.102 0.000 1.062 777 M CA 1.264 56.636 55.300 0.119 0.000 1.099 777 M CB -0.627 32.025 32.600 0.087 0.000 1.394 777 M HN 0.260 nan 8.290 nan 0.000 0.426 778 I N -0.049 120.574 120.570 0.088 0.000 2.286 778 I HA -0.303 3.868 4.170 0.001 0.000 0.248 778 I C 2.365 178.546 176.117 0.106 0.000 1.115 778 I CA 1.013 62.365 61.300 0.086 0.000 1.392 778 I CB -0.263 37.782 38.000 0.075 0.000 1.065 778 I HN 0.312 nan 8.210 nan 0.000 0.418 779 Q N -0.077 119.790 119.800 0.111 0.000 2.187 779 Q HA -0.043 4.298 4.340 0.001 0.000 0.199 779 Q C 2.458 178.556 176.000 0.162 0.000 0.957 779 Q CA 1.027 56.906 55.803 0.125 0.000 0.857 779 Q CB -0.413 28.389 28.738 0.107 0.000 0.929 779 Q HN 0.376 nan 8.270 nan 0.000 0.453 780 V N 0.423 120.426 119.914 0.148 0.000 2.358 780 V HA -0.185 3.936 4.120 0.001 0.000 0.246 780 V C 2.424 178.706 176.094 0.314 0.000 1.047 780 V CA 1.194 63.615 62.300 0.203 0.000 1.035 780 V CB -0.521 31.389 31.823 0.144 0.000 0.658 780 V HN 0.083 nan 8.190 nan 0.000 0.452 781 V N -0.166 119.874 119.914 0.210 0.000 2.343 781 V HA -0.287 3.834 4.120 0.001 0.000 0.247 781 V C 2.400 178.599 176.094 0.175 0.000 1.051 781 V CA 2.056 64.464 62.300 0.179 0.000 1.036 781 V CB -0.679 31.223 31.823 0.131 0.000 0.654 781 V HN 0.548 nan 8.190 nan 0.000 0.451 782 K N -1.379 119.128 120.400 0.178 0.000 2.211 782 K HA -0.218 4.103 4.320 0.001 0.000 0.203 782 K C 1.911 178.625 176.600 0.191 0.000 1.050 782 K CA 1.730 58.112 56.287 0.159 0.000 0.945 782 K CB -0.234 32.353 32.500 0.145 0.000 0.732 782 K HN 0.692 nan 8.250 nan 0.000 0.451 783 W N 1.407 122.722 121.300 0.026 0.000 2.407 783 W HA -0.074 4.586 4.660 0.001 0.000 0.305 783 W C 2.052 178.550 176.519 -0.036 0.000 1.196 783 W CA 1.511 58.858 57.345 0.003 0.000 1.311 783 W CB -0.327 29.129 29.460 -0.007 0.000 1.135 783 W HN -0.014 nan 8.180 nan 0.000 0.514 784 A N 0.725 123.445 122.820 -0.166 0.000 1.972 784 A HA -0.215 4.106 4.320 0.001 0.000 0.219 784 A C 2.036 179.521 177.584 -0.165 0.000 1.169 784 A CA 1.927 53.608 52.037 -0.593 0.000 0.635 784 A CB -0.935 17.757 19.000 -0.512 0.000 0.810 784 A HN 0.423 nan 8.150 nan 0.000 0.446 785 K N 0.034 120.448 120.400 0.023 0.000 2.147 785 K HA -0.097 4.223 4.320 0.001 0.000 0.205 785 K C 1.193 177.815 176.600 0.037 0.000 1.049 785 K CA 1.671 58.016 56.287 0.097 0.000 0.936 785 K CB -0.147 32.406 32.500 0.089 0.000 0.722 785 K HN 0.482 nan 8.250 nan 0.000 0.446 786 V N -0.436 119.452 119.914 -0.043 0.000 3.271 786 V HA 0.240 4.360 4.120 0.001 0.000 0.327 786 V C 0.019 176.041 176.094 -0.120 0.000 1.389 786 V CA -0.676 61.597 62.300 -0.045 0.000 1.156 786 V CB -0.063 31.755 31.823 -0.009 0.000 1.103 786 V HN 0.008 nan 8.190 nan 0.000 0.453 787 L N 3.238 124.326 121.223 -0.224 0.000 2.313 787 L HA 0.576 4.917 4.340 0.001 0.000 0.282 787 L C -2.409 174.432 176.870 -0.049 0.000 1.092 787 L CA -1.922 52.736 54.840 -0.304 0.000 0.831 787 L CB 0.611 42.279 42.059 -0.652 0.000 1.159 787 L HN 0.077 nan 8.230 nan 0.000 0.442 788 P HA 0.193 nan 4.420 nan 0.000 0.261 788 P C 0.665 178.052 177.300 0.145 0.000 1.183 788 P CA 1.019 64.162 63.100 0.073 0.000 0.761 788 P CB 0.645 32.384 31.700 0.065 0.000 0.785 789 G N 2.829 111.688 108.800 0.098 0.000 2.383 789 G HA2 -0.397 3.563 3.960 0.001 0.000 0.229 789 G HA3 -0.397 3.563 3.960 0.001 0.000 0.229 789 G C 0.925 175.902 174.900 0.129 0.000 1.089 789 G CA 0.277 45.444 45.100 0.110 0.000 0.640 789 G HN 0.485 nan 8.290 nan 0.000 0.510 790 F N 2.842 122.785 119.950 -0.010 0.000 2.146 790 F HA 0.092 4.620 4.527 0.001 0.000 0.298 790 F C 2.709 178.493 175.800 -0.026 0.000 1.096 790 F CA 2.335 60.314 58.000 -0.035 0.000 1.275 790 F CB -0.197 38.728 39.000 -0.126 0.000 1.008 790 F HN 0.348 nan 8.300 nan 0.000 0.480 791 K N -0.440 120.005 120.400 0.074 0.000 2.281 791 K HA -0.160 4.161 4.320 0.001 0.000 0.203 791 K C 1.307 177.865 176.600 -0.070 0.000 1.046 791 K CA 1.552 57.834 56.287 -0.009 0.000 0.938 791 K CB -0.561 31.959 32.500 0.033 0.000 0.737 791 K HN 0.209 nan 8.250 nan 0.000 0.458 792 N N 0.714 119.380 118.700 -0.056 0.000 2.494 792 N HA 0.054 4.794 4.740 0.001 0.000 0.182 792 N C 0.245 175.704 175.510 -0.084 0.000 1.076 792 N CA 0.449 53.467 53.050 -0.052 0.000 0.908 792 N CB -0.002 38.472 38.487 -0.021 0.000 0.967 792 N HN 0.187 nan 8.380 nan 0.000 0.449 793 L N 1.455 122.581 121.223 -0.163 0.000 2.418 793 L HA 0.277 4.618 4.340 0.001 0.000 0.265 793 L C -1.972 174.797 176.870 -0.169 0.000 1.143 793 L CA -1.746 52.990 54.840 -0.173 0.000 0.809 793 L CB 0.224 42.116 42.059 -0.279 0.000 1.124 793 L HN -0.213 nan 8.230 nan 0.000 0.456 794 P HA -0.057 nan 4.420 nan 0.000 0.266 794 P C 0.477 177.708 177.300 -0.115 0.000 1.195 794 P CA -0.281 62.765 63.100 -0.090 0.000 0.768 794 P CB 0.565 32.228 31.700 -0.061 0.000 0.838 795 L N 4.091 125.262 121.223 -0.087 0.000 2.089 795 L HA -0.255 4.086 4.340 0.001 0.000 0.213 795 L C 1.830 178.660 176.870 -0.067 0.000 1.079 795 L CA 2.020 56.814 54.840 -0.076 0.000 0.758 795 L CB -0.996 41.037 42.059 -0.043 0.000 0.891 795 L HN 0.418 nan 8.230 nan 0.000 0.433 796 E N -0.776 119.389 120.200 -0.058 0.000 2.077 796 E HA -0.221 4.130 4.350 0.001 0.000 0.193 796 E C 1.768 178.335 176.600 -0.055 0.000 0.989 796 E CA 1.366 57.736 56.400 -0.049 0.000 0.800 796 E CB -0.149 29.526 29.700 -0.041 0.000 0.746 796 E HN 0.601 nan 8.360 nan 0.000 0.452 797 D N 0.429 120.785 120.400 -0.074 0.000 2.149 797 D HA -0.119 4.522 4.640 0.001 0.000 0.201 797 D C 1.956 178.214 176.300 -0.071 0.000 0.972 797 D CA 0.857 54.814 54.000 -0.072 0.000 0.835 797 D CB -0.124 40.627 40.800 -0.081 0.000 0.966 797 D HN 0.239 nan 8.370 nan 0.000 0.476 798 Q N 0.249 119.948 119.800 -0.169 0.000 2.020 798 Q HA -0.072 4.269 4.340 0.001 0.000 0.202 798 Q C 2.494 178.584 176.000 0.150 0.000 0.982 798 Q CA 0.821 56.532 55.803 -0.154 0.000 0.838 798 Q CB -0.037 28.497 28.738 -0.338 0.000 0.899 798 Q HN 0.317 nan 8.270 nan 0.000 0.423 799 I N 0.491 121.094 120.570 0.054 0.000 2.208 799 I HA -0.303 3.867 4.170 0.001 0.000 0.245 799 I C 2.260 178.388 176.117 0.019 0.000 1.097 799 I CA 1.258 62.587 61.300 0.048 0.000 1.363 799 I CB -0.467 37.531 38.000 -0.003 0.000 1.051 799 I HN 0.245 nan 8.210 nan 0.000 0.413 800 T N 1.262 115.805 114.554 -0.018 0.000 2.708 800 T HA -0.130 4.221 4.350 0.001 0.000 0.266 800 T C 1.948 176.648 174.700 -0.001 0.000 1.037 800 T CA 1.301 63.343 62.100 -0.097 0.000 1.146 800 T CB -0.295 68.537 68.868 -0.058 0.000 0.865 800 T HN 0.232 nan 8.240 nan 0.000 0.435 801 L N 0.105 121.422 121.223 0.157 0.000 2.046 801 L HA -0.024 4.317 4.340 0.001 0.000 0.208 801 L C 2.403 179.433 176.870 0.267 0.000 1.077 801 L CA 1.130 56.134 54.840 0.274 0.000 0.747 801 L CB -0.497 41.799 42.059 0.395 0.000 0.896 801 L HN 0.266 nan 8.230 nan 0.000 0.432 802 I N -0.739 119.981 120.570 0.250 0.000 2.252 802 I HA -0.301 3.870 4.170 0.001 0.000 0.245 802 I C 2.617 178.870 176.117 0.226 0.000 1.102 802 I CA 1.282 62.717 61.300 0.224 0.000 1.385 802 I CB -0.214 37.907 38.000 0.203 0.000 1.064 802 I HN 0.326 nan 8.210 nan 0.000 0.414 803 Q N -0.465 119.409 119.800 0.122 0.000 2.079 803 Q HA -0.206 4.135 4.340 0.001 0.000 0.200 803 Q C 2.134 178.302 176.000 0.279 0.000 0.974 803 Q CA 1.526 57.385 55.803 0.095 0.000 0.840 803 Q CB -0.142 28.519 28.738 -0.129 0.000 0.898 803 Q HN 0.469 nan 8.270 nan 0.000 0.430 804 Y N 0.201 120.636 120.300 0.225 0.000 2.373 804 Y HA -0.098 4.452 4.550 0.001 0.000 0.293 804 Y C 2.434 178.440 175.900 0.177 0.000 1.129 804 Y CA 1.145 59.362 58.100 0.196 0.000 1.226 804 Y CB -0.042 38.488 38.460 0.116 0.000 1.000 804 Y HN 0.142 nan 8.280 nan 0.000 0.549 805 S N -0.670 115.231 115.700 0.336 0.000 2.539 805 S HA -0.042 4.428 4.470 0.001 0.000 0.221 805 S C 1.727 176.414 174.600 0.145 0.000 0.987 805 S CA -0.294 58.017 58.200 0.184 0.000 0.929 805 S CB -1.021 62.267 63.200 0.147 0.000 0.832 805 S HN 0.615 nan 8.310 nan 0.000 0.492 806 W N 1.748 123.110 121.300 0.102 0.000 2.304 806 W HA -0.227 4.434 4.660 0.001 0.000 0.315 806 W C 1.521 178.084 176.519 0.074 0.000 1.233 806 W CA 1.377 58.773 57.345 0.084 0.000 1.261 806 W CB -1.088 28.425 29.460 0.088 0.000 1.150 806 W HN 0.428 nan 8.180 nan 0.000 0.494 807 M N 2.009 120.965 119.600 -1.074 0.000 2.175 807 M HA -0.130 4.350 4.480 0.001 0.000 0.264 807 M C 2.644 178.712 176.300 -0.386 0.000 1.063 807 M CA 2.480 57.184 55.300 -0.994 0.000 1.119 807 M CB -0.928 31.044 32.600 -1.047 0.000 1.377 807 M HN 0.062 nan 8.290 nan 0.000 0.415 808 S N -0.316 115.233 115.700 -0.253 0.000 2.368 808 S HA -0.064 4.407 4.470 0.001 0.000 0.224 808 S C 1.841 176.407 174.600 -0.058 0.000 1.029 808 S CA 1.273 59.385 58.200 -0.147 0.000 0.988 808 S CB -0.384 62.724 63.200 -0.153 0.000 0.838 808 S HN 0.590 nan 8.310 nan 0.000 0.462 809 L N 0.834 122.039 121.223 -0.030 0.000 2.056 809 L HA -0.052 4.288 4.340 0.001 0.000 0.207 809 L C 2.732 179.646 176.870 0.074 0.000 1.078 809 L CA 1.205 56.061 54.840 0.026 0.000 0.749 809 L CB -0.657 41.415 42.059 0.022 0.000 0.901 809 L HN 0.292 nan 8.230 nan 0.000 0.433 810 S N -0.051 115.674 115.700 0.042 0.000 2.356 810 S HA -0.176 4.294 4.470 0.001 0.000 0.223 810 S C 2.222 176.847 174.600 0.041 0.000 1.032 810 S CA 1.639 59.876 58.200 0.061 0.000 1.005 810 S CB -0.294 62.936 63.200 0.050 0.000 0.867 810 S HN 0.612 nan 8.310 nan 0.000 0.449 811 S N 1.308 117.007 115.700 -0.001 0.000 2.368 811 S HA -0.043 4.427 4.470 0.001 0.000 0.224 811 S C 1.679 176.321 174.600 0.069 0.000 1.029 811 S CA 0.752 58.943 58.200 -0.015 0.000 0.988 811 S CB -0.775 62.391 63.200 -0.057 0.000 0.838 811 S HN 0.388 nan 8.310 nan 0.000 0.462 812 F N 3.064 123.009 119.950 -0.008 0.000 2.134 812 F HA 0.134 4.662 4.527 0.001 0.000 0.299 812 F C 2.587 178.545 175.800 0.263 0.000 1.097 812 F CA 0.695 58.763 58.000 0.115 0.000 1.264 812 F CB -0.900 38.163 39.000 0.104 0.000 1.001 812 F HN 0.296 nan 8.300 nan 0.000 0.479 813 A N -0.221 122.776 122.820 0.295 0.000 1.969 813 A HA -0.101 4.220 4.320 0.001 0.000 0.218 813 A C 2.061 179.727 177.584 0.135 0.000 1.169 813 A CA 1.414 53.611 52.037 0.268 0.000 0.635 813 A CB -1.082 18.045 19.000 0.211 0.000 0.810 813 A HN 0.475 nan 8.150 nan 0.000 0.445 814 L N -0.225 121.013 121.223 0.024 0.000 2.056 814 L HA -0.074 4.266 4.340 0.001 0.000 0.207 814 L C 2.369 179.147 176.870 -0.153 0.000 1.078 814 L CA 2.626 57.392 54.840 -0.123 0.000 0.749 814 L CB -0.655 41.230 42.059 -0.289 0.000 0.901 814 L HN 0.229 nan 8.230 nan 0.000 0.433 815 S N -0.814 114.784 115.700 -0.170 0.000 2.383 815 S HA -0.203 4.268 4.470 0.001 0.000 0.227 815 S C 1.542 176.063 174.600 -0.132 0.000 1.026 815 S CA 1.258 59.268 58.200 -0.316 0.000 0.981 815 S CB -0.649 62.172 63.200 -0.632 0.000 0.818 815 S HN 0.724 nan 8.310 nan 0.000 0.472 816 W N 2.724 123.983 121.300 -0.068 0.000 2.379 816 W HA -0.087 4.574 4.660 0.001 0.000 0.307 816 W C 1.929 178.389 176.519 -0.099 0.000 1.200 816 W CA 1.011 58.328 57.345 -0.047 0.000 1.297 816 W CB -0.299 28.734 29.460 -0.713 0.000 1.140 816 W HN 0.248 nan 8.180 nan 0.000 0.507 817 R N 0.287 120.677 120.500 -0.183 0.000 2.075 817 R HA -0.112 4.228 4.340 0.001 0.000 0.232 817 R C 2.490 178.623 176.300 -0.278 0.000 1.126 817 R CA 1.896 57.878 56.100 -0.198 0.000 0.963 817 R CB -0.683 29.678 30.300 0.102 0.000 0.858 817 R HN 0.039 nan 8.270 nan 0.000 0.435 818 S N 0.416 116.029 115.700 -0.144 0.000 2.368 818 S HA -0.190 4.280 4.470 0.001 0.000 0.225 818 S C 1.607 176.116 174.600 -0.152 0.000 1.030 818 S CA 1.285 59.436 58.200 -0.082 0.000 0.999 818 S CB -0.386 62.774 63.200 -0.067 0.000 0.844 818 S HN 0.398 nan 8.310 nan 0.000 0.459 819 Y N 2.458 122.548 120.300 -0.351 0.000 2.163 819 Y HA -0.043 4.508 4.550 0.001 0.000 0.288 819 Y C 2.272 177.849 175.900 -0.537 0.000 1.136 819 Y CA 1.755 59.631 58.100 -0.374 0.000 1.147 819 Y CB -0.461 37.842 38.460 -0.262 0.000 0.987 819 Y HN 0.094 nan 8.280 nan 0.000 0.509 820 K N -1.179 118.582 120.400 -1.065 0.000 2.007 820 K HA -0.158 4.163 4.320 0.001 0.000 0.206 820 K C 1.940 177.946 176.600 -0.991 0.000 1.047 820 K CA 1.639 57.156 56.287 -1.283 0.000 0.937 820 K CB -0.379 31.214 32.500 -1.512 0.000 0.718 820 K HN 0.423 nan 8.250 nan 0.000 0.438 821 H N -1.037 117.640 119.070 -0.654 0.000 2.535 821 H HA 0.013 4.570 4.556 0.001 0.000 0.273 821 H C 1.212 176.336 175.328 -0.341 0.000 0.983 821 H CA 1.586 57.288 56.048 -0.577 0.000 1.238 821 H CB 0.651 29.772 29.762 -1.068 0.000 1.412 821 H HN 0.423 nan 8.280 nan 0.000 0.562 822 T N -3.135 111.303 114.554 -0.193 0.000 3.209 822 T HA 0.087 4.438 4.350 0.001 0.000 0.295 822 T C 0.068 174.683 174.700 -0.142 0.000 0.977 822 T CA -0.311 61.755 62.100 -0.055 0.000 0.922 822 T CB -0.348 68.603 68.868 0.139 0.000 1.152 822 T HN 0.144 nan 8.240 nan 0.000 0.527 823 N N 1.658 120.222 118.700 -0.227 0.000 2.721 823 N HA -0.197 4.544 4.740 0.001 0.000 0.249 823 N C 0.170 175.626 175.510 -0.090 0.000 1.072 823 N CA 0.686 53.622 53.050 -0.190 0.000 0.710 823 N CB -1.863 36.529 38.487 -0.157 0.000 0.993 823 N HN 0.491 nan 8.380 nan 0.000 0.547 824 S N -2.263 113.398 115.700 -0.064 0.000 3.587 824 S HA -0.335 4.136 4.470 0.001 0.000 0.337 824 S C 1.161 175.759 174.600 -0.004 0.000 1.119 824 S CA 1.294 59.485 58.200 -0.015 0.000 0.976 824 S CB -1.028 62.153 63.200 -0.032 0.000 0.922 824 S HN 0.761 nan 8.310 nan 0.000 0.503 825 Q N -0.994 118.701 119.800 -0.176 0.000 2.163 825 Q HA 0.199 4.540 4.340 0.001 0.000 0.198 825 Q C 0.054 175.669 176.000 -0.642 0.000 0.954 825 Q CA 1.000 56.516 55.803 -0.479 0.000 0.851 825 Q CB 0.312 28.582 28.738 -0.781 0.000 0.928 825 Q HN 0.574 nan 8.270 nan 0.000 0.459 826 F N -0.671 119.291 119.950 0.019 0.000 2.664 826 F HA 0.428 4.956 4.527 0.001 0.000 0.329 826 F C -0.699 175.102 175.800 0.002 0.000 1.090 826 F CA -1.105 56.892 58.000 -0.004 0.000 0.978 826 F CB 1.002 40.033 39.000 0.052 0.000 1.378 826 F HN -0.226 nan 8.300 nan 0.000 0.495 827 L N 1.656 123.001 121.223 0.203 0.000 2.259 827 L HA 0.238 4.579 4.340 0.001 0.000 0.288 827 L C -1.178 175.666 176.870 -0.044 0.000 1.051 827 L CA -0.543 54.261 54.840 -0.060 0.000 0.824 827 L CB 0.433 42.364 42.059 -0.213 0.000 1.206 827 L HN 0.536 nan 8.230 nan 0.000 0.429 828 Y N 3.832 124.017 120.300 -0.191 0.000 2.724 828 Y HA 0.158 4.709 4.550 0.001 0.000 0.332 828 Y C 0.717 176.492 175.900 -0.208 0.000 1.276 828 Y CA -0.227 57.803 58.100 -0.117 0.000 1.597 828 Y CB -0.012 38.416 38.460 -0.053 0.000 1.584 828 Y HN 0.494 nan 8.280 nan 0.000 0.478 829 F N 2.482 122.315 119.950 -0.194 0.000 2.134 829 F HA 0.052 4.580 4.527 0.001 0.000 0.299 829 F C 1.449 177.117 175.800 -0.219 0.000 1.097 829 F CA 1.267 59.139 58.000 -0.212 0.000 1.264 829 F CB -0.082 38.718 39.000 -0.335 0.000 1.001 829 F HN 0.438 nan 8.300 nan 0.000 0.479 830 A N -1.831 120.832 122.820 -0.261 0.000 2.586 830 A HA 0.490 4.810 4.320 0.001 0.000 0.290 830 A C -2.170 174.912 177.584 -0.837 0.000 1.086 830 A CA -1.006 50.785 52.037 -0.411 0.000 0.665 830 A CB 0.235 19.095 19.000 -0.235 0.000 1.279 830 A HN -0.165 nan 8.150 nan 0.000 0.423 831 P HA -0.088 nan 4.420 nan 0.000 0.220 831 P C 0.357 177.430 177.300 -0.379 0.000 1.148 831 P CA 1.763 64.467 63.100 -0.659 0.000 0.803 831 P CB 0.100 31.460 31.700 -0.566 0.000 0.782 832 D N -1.715 118.528 120.400 -0.262 0.000 2.340 832 D HA 0.100 4.741 4.640 0.001 0.000 0.217 832 D C 0.084 176.351 176.300 -0.055 0.000 1.081 832 D CA -0.030 53.958 54.000 -0.019 0.000 0.842 832 D CB -0.125 40.785 40.800 0.184 0.000 0.934 832 D HN 0.104 nan 8.370 nan 0.000 0.511 833 L N 0.992 122.086 121.223 -0.215 0.000 2.534 833 L HA 0.305 4.645 4.340 0.001 0.000 0.259 833 L C -1.752 175.037 176.870 -0.135 0.000 1.108 833 L CA -0.692 54.009 54.840 -0.232 0.000 0.905 833 L CB 1.679 43.610 42.059 -0.214 0.000 1.138 833 L HN -0.209 nan 8.230 nan 0.000 0.475 834 V N 4.294 124.142 119.914 -0.111 0.000 2.384 834 V HA 0.485 4.606 4.120 0.001 0.000 0.287 834 V C -0.308 175.870 176.094 0.140 0.000 1.020 834 V CA -0.464 61.821 62.300 -0.026 0.000 0.850 834 V CB 1.397 33.126 31.823 -0.157 0.000 0.987 834 V HN 0.362 nan 8.190 nan 0.000 0.436 835 F N 5.323 125.275 119.950 0.004 0.000 2.404 835 F HA 0.489 5.017 4.527 0.001 0.000 0.345 835 F C 0.698 176.501 175.800 0.006 0.000 1.110 835 F CA -0.992 57.013 58.000 0.009 0.000 1.130 835 F CB 1.262 40.373 39.000 0.184 0.000 1.129 835 F HN 0.700 nan 8.300 nan 0.000 0.500 836 N N 1.582 120.312 118.700 0.051 0.000 2.671 836 N HA 0.197 4.937 4.740 0.001 0.000 0.303 836 N C 0.659 176.234 175.510 0.109 0.000 1.277 836 N CA -0.550 52.583 53.050 0.137 0.000 0.933 836 N CB 0.360 38.842 38.487 -0.008 0.000 1.190 836 N HN 0.362 nan 8.380 nan 0.000 0.600 837 E N 0.179 120.454 120.200 0.125 0.000 2.097 837 E HA -0.260 4.090 4.350 0.001 0.000 0.196 837 E C 1.239 177.905 176.600 0.110 0.000 1.000 837 E CA 1.304 57.768 56.400 0.107 0.000 0.804 837 E CB -0.134 29.658 29.700 0.153 0.000 0.740 837 E HN 0.792 nan 8.360 nan 0.000 0.454 838 E N 0.926 121.187 120.200 0.102 0.000 2.058 838 E HA -0.205 4.146 4.350 0.001 0.000 0.194 838 E C 1.946 178.535 176.600 -0.018 0.000 0.997 838 E CA 1.306 57.758 56.400 0.086 0.000 0.801 838 E CB 0.085 29.789 29.700 0.007 0.000 0.746 838 E HN 0.070 nan 8.360 nan 0.000 0.450 839 K N -0.351 119.933 120.400 -0.193 0.000 2.211 839 K HA -0.073 4.247 4.320 0.001 0.000 0.203 839 K C 2.177 178.583 176.600 -0.323 0.000 1.050 839 K CA 1.180 57.174 56.287 -0.488 0.000 0.945 839 K CB -0.014 31.812 32.500 -1.123 0.000 0.732 839 K HN 0.225 nan 8.250 nan 0.000 0.451 840 M N -0.178 119.410 119.600 -0.019 0.000 2.117 840 M HA -0.187 4.294 4.480 0.001 0.000 0.262 840 M C 1.914 178.328 176.300 0.190 0.000 1.065 840 M CA 1.422 56.838 55.300 0.195 0.000 1.114 840 M CB -0.354 32.335 32.600 0.148 0.000 1.361 840 M HN 0.219 nan 8.290 nan 0.000 0.408 841 H N 0.311 119.497 119.070 0.193 0.000 2.326 841 H HA -0.105 4.452 4.556 0.001 0.000 0.301 841 H C 2.039 177.386 175.328 0.031 0.000 1.081 841 H CA 1.484 57.563 56.048 0.052 0.000 1.334 841 H CB -0.510 29.194 29.762 -0.096 0.000 1.385 841 H HN 0.533 nan 8.280 nan 0.000 0.504 842 Q N 0.517 120.381 119.800 0.108 0.000 2.226 842 Q HA -0.099 4.242 4.340 0.001 0.000 0.204 842 Q C 2.346 178.374 176.000 0.047 0.000 0.975 842 Q CA 1.509 57.331 55.803 0.033 0.000 0.866 842 Q CB -0.046 28.662 28.738 -0.051 0.000 0.915 842 Q HN 0.428 nan 8.270 nan 0.000 0.440 843 S N -0.242 115.499 115.700 0.069 0.000 2.481 843 S HA 0.126 4.597 4.470 0.001 0.000 0.231 843 S C 1.368 176.069 174.600 0.168 0.000 0.996 843 S CA 0.439 58.715 58.200 0.127 0.000 0.942 843 S CB 0.074 63.412 63.200 0.230 0.000 0.768 843 S HN 0.426 nan 8.310 nan 0.000 0.520 844 A N 0.973 123.899 122.820 0.176 0.000 2.952 844 A HA -0.179 4.142 4.320 0.001 0.000 0.252 844 A C 0.748 178.470 177.584 0.231 0.000 1.323 844 A CA 1.285 53.455 52.037 0.222 0.000 0.957 844 A CB -2.709 16.445 19.000 0.256 0.000 1.130 844 A HN 1.317 nan 8.150 nan 0.000 0.799 845 M N -3.535 116.119 119.600 0.090 0.000 3.404 845 M HA 0.503 4.983 4.480 0.001 0.000 0.398 845 M C 0.481 176.758 176.300 -0.039 0.000 1.599 845 M CA -0.219 54.985 55.300 -0.161 0.000 0.696 845 M CB -0.179 32.036 32.600 -0.642 0.000 1.427 845 M HN 0.380 nan 8.290 nan 0.000 0.502 846 Y N 1.896 122.177 120.300 -0.032 0.000 2.081 846 Y HA -0.272 4.279 4.550 0.001 0.000 0.280 846 Y C 2.432 178.298 175.900 -0.056 0.000 1.163 846 Y CA 3.404 61.471 58.100 -0.054 0.000 1.135 846 Y CB -0.066 38.371 38.460 -0.037 0.000 0.970 846 Y HN 0.628 nan 8.280 nan 0.000 0.498 847 E N 0.684 120.862 120.200 -0.037 0.000 2.160 847 E HA -0.182 4.169 4.350 0.001 0.000 0.195 847 E C 2.010 178.508 176.600 -0.169 0.000 0.991 847 E CA 1.720 58.051 56.400 -0.116 0.000 0.810 847 E CB -1.093 28.622 29.700 0.025 0.000 0.742 847 E HN 0.686 nan 8.360 nan 0.000 0.466 848 L N -0.394 120.729 121.223 -0.166 0.000 2.056 848 L HA -0.147 4.193 4.340 0.001 0.000 0.207 848 L C 2.870 179.637 176.870 -0.171 0.000 1.078 848 L CA 1.234 55.968 54.840 -0.176 0.000 0.749 848 L CB -0.431 41.473 42.059 -0.259 0.000 0.901 848 L HN 0.448 nan 8.230 nan 0.000 0.433 849 C N -0.624 118.567 119.300 -0.181 0.000 2.413 849 C HA -0.159 4.302 4.460 0.001 0.000 0.276 849 C C 2.898 177.777 174.990 -0.185 0.000 1.248 849 C CA 0.494 59.428 59.018 -0.141 0.000 1.742 849 C CB -0.745 26.946 27.740 -0.082 0.000 2.017 849 C HN 0.525 nan 8.230 nan 0.000 0.481 850 Q N 0.280 119.890 119.800 -0.316 0.000 2.124 850 Q HA -0.100 4.241 4.340 0.001 0.000 0.202 850 Q C 2.459 178.382 176.000 -0.128 0.000 0.977 850 Q CA 1.995 57.650 55.803 -0.246 0.000 0.850 850 Q CB -0.759 27.758 28.738 -0.368 0.000 0.901 850 Q HN 0.793 nan 8.270 nan 0.000 0.429 851 G N 0.460 109.175 108.800 -0.140 0.000 2.418 851 G HA2 -0.219 3.742 3.960 0.001 0.000 0.217 851 G HA3 -0.219 3.742 3.960 0.001 0.000 0.217 851 G C 1.492 176.317 174.900 -0.126 0.000 1.158 851 G CA 0.619 45.651 45.100 -0.113 0.000 0.771 851 G HN 0.236 nan 8.290 nan 0.000 0.545 852 M N -0.465 119.056 119.600 -0.131 0.000 2.254 852 M HA 0.013 4.494 4.480 0.001 0.000 0.265 852 M C 2.288 178.479 176.300 -0.182 0.000 1.066 852 M CA 0.976 56.180 55.300 -0.160 0.000 1.123 852 M CB -0.438 32.063 32.600 -0.166 0.000 1.388 852 M HN 0.371 nan 8.290 nan 0.000 0.425 853 H N 0.445 119.378 119.070 -0.228 0.000 2.389 853 H HA -0.128 4.428 4.556 0.001 0.000 0.299 853 H C 1.846 177.039 175.328 -0.226 0.000 1.081 853 H CA 1.225 57.140 56.048 -0.222 0.000 1.345 853 H CB 0.302 29.958 29.762 -0.177 0.000 1.393 853 H HN 0.341 nan 8.280 nan 0.000 0.520 854 Q N 0.453 120.071 119.800 -0.303 0.000 2.135 854 Q HA -0.131 4.210 4.340 0.001 0.000 0.204 854 Q C 2.541 178.330 176.000 -0.351 0.000 0.981 854 Q CA 0.702 56.312 55.803 -0.323 0.000 0.856 854 Q CB -0.075 28.556 28.738 -0.179 0.000 0.902 854 Q HN 0.549 nan 8.270 nan 0.000 0.425 855 I N 0.587 120.943 120.570 -0.356 0.000 2.226 855 I HA -0.192 3.978 4.170 0.001 0.000 0.245 855 I C 2.131 177.759 176.117 -0.815 0.000 1.100 855 I CA 1.070 62.093 61.300 -0.460 0.000 1.374 855 I CB -1.187 36.566 38.000 -0.412 0.000 1.057 855 I HN 0.062 nan 8.210 nan 0.000 0.413 856 S N 1.039 116.277 115.700 -0.771 0.000 2.382 856 S HA -0.094 4.376 4.470 0.001 0.000 0.228 856 S C 2.093 176.387 174.600 -0.510 0.000 1.027 856 S CA 1.020 58.772 58.200 -0.747 0.000 0.991 856 S CB -0.313 62.635 63.200 -0.420 0.000 0.823 856 S HN 0.392 nan 8.310 nan 0.000 0.469 857 L N 1.016 121.942 121.223 -0.495 0.000 2.141 857 L HA -0.118 4.222 4.340 0.001 0.000 0.209 857 L C 2.593 179.326 176.870 -0.229 0.000 1.094 857 L CA 1.051 55.683 54.840 -0.347 0.000 0.763 857 L CB -0.477 41.358 42.059 -0.375 0.000 0.908 857 L HN 0.353 nan 8.230 nan 0.000 0.437 858 Q N -0.675 118.984 119.800 -0.234 0.000 2.172 858 Q HA -0.102 4.238 4.340 0.001 0.000 0.200 858 Q C 2.206 178.205 176.000 -0.001 0.000 0.964 858 Q CA 1.192 56.938 55.803 -0.095 0.000 0.855 858 Q CB -0.043 28.664 28.738 -0.052 0.000 0.918 858 Q HN 0.499 nan 8.270 nan 0.000 0.444 859 F N -0.328 119.392 119.950 -0.384 0.000 2.171 859 F HA -0.241 4.286 4.527 0.001 0.000 0.300 859 F C 2.178 177.529 175.800 -0.747 0.000 1.090 859 F CA 0.296 57.888 58.000 -0.679 0.000 1.293 859 F CB 0.068 38.388 39.000 -1.133 0.000 1.013 859 F HN -0.046 nan 8.300 nan 0.000 0.486 860 V N 0.436 120.183 119.914 -0.278 0.000 2.270 860 V HA -0.297 3.824 4.120 0.001 0.000 0.245 860 V C 2.799 178.878 176.094 -0.026 0.000 1.043 860 V CA 2.390 64.665 62.300 -0.042 0.000 1.014 860 V CB -1.196 30.639 31.823 0.020 0.000 0.645 860 V HN 0.345 nan 8.190 nan 0.000 0.447 861 R N -0.151 120.320 120.500 -0.047 0.000 2.127 861 R HA -0.064 4.277 4.340 0.001 0.000 0.238 861 R C 2.020 178.312 176.300 -0.013 0.000 1.134 861 R CA 2.080 58.165 56.100 -0.025 0.000 0.975 861 R CB -1.209 29.072 30.300 -0.031 0.000 0.865 861 R HN 0.615 nan 8.270 nan 0.000 0.447 862 L N -0.547 120.662 121.223 -0.023 0.000 2.477 862 L HA 0.066 4.406 4.340 0.001 0.000 0.220 862 L C 0.205 177.068 176.870 -0.012 0.000 1.106 862 L CA -0.110 54.722 54.840 -0.013 0.000 0.851 862 L CB 0.234 42.285 42.059 -0.012 0.000 0.994 862 L HN 0.343 nan 8.230 nan 0.000 0.462 863 Q N 0.696 120.488 119.800 -0.013 0.000 2.463 863 Q HA -0.206 4.135 4.340 0.001 0.000 0.299 863 Q C -0.164 175.873 176.000 0.062 0.000 1.353 863 Q CA 0.503 56.345 55.803 0.066 0.000 0.828 863 Q CB -1.960 26.819 28.738 0.068 0.000 1.157 863 Q HN 0.289 nan 8.270 nan 0.000 0.436 864 L N 0.860 122.048 121.223 -0.059 0.000 2.543 864 L HA 0.087 4.427 4.340 0.001 0.000 0.285 864 L C 1.008 178.001 176.870 0.205 0.000 1.236 864 L CA 1.377 56.187 54.840 -0.049 0.000 0.871 864 L CB 0.674 42.511 42.059 -0.370 0.000 1.121 864 L HN 0.383 nan 8.230 nan 0.000 0.501 865 T N 1.130 115.781 114.554 0.162 0.000 2.944 865 T HA 0.252 4.602 4.350 0.001 0.000 0.284 865 T C 0.849 175.678 174.700 0.215 0.000 1.010 865 T CA -0.286 61.965 62.100 0.253 0.000 1.025 865 T CB 0.589 69.544 68.868 0.144 0.000 1.079 865 T HN 0.535 nan 8.240 nan 0.000 0.516 866 F N 1.104 121.143 119.950 0.149 0.000 2.171 866 F HA -0.027 4.501 4.527 0.001 0.000 0.300 866 F C 2.121 177.855 175.800 -0.111 0.000 1.090 866 F CA 1.543 59.476 58.000 -0.111 0.000 1.293 866 F CB -0.122 38.929 39.000 0.086 0.000 1.013 866 F HN 0.667 nan 8.300 nan 0.000 0.486 867 E N 0.692 120.871 120.200 -0.035 0.000 2.031 867 E HA -0.211 4.139 4.350 0.001 0.000 0.193 867 E C 2.041 178.528 176.600 -0.187 0.000 0.994 867 E CA 1.907 58.237 56.400 -0.116 0.000 0.800 867 E CB -0.418 29.284 29.700 0.003 0.000 0.752 867 E HN 0.523 nan 8.360 nan 0.000 0.447 868 E N -0.453 119.674 120.200 -0.120 0.000 2.085 868 E HA -0.237 4.113 4.350 0.001 0.000 0.194 868 E C 1.954 178.441 176.600 -0.189 0.000 0.994 868 E CA 1.199 57.529 56.400 -0.117 0.000 0.801 868 E CB -0.314 29.345 29.700 -0.069 0.000 0.743 868 E HN 0.305 nan 8.360 nan 0.000 0.453 869 Y N 2.131 122.164 120.300 -0.444 0.000 2.081 869 Y HA -0.303 4.248 4.550 0.001 0.000 0.280 869 Y C 2.664 178.292 175.900 -0.454 0.000 1.163 869 Y CA 2.345 60.096 58.100 -0.582 0.000 1.135 869 Y CB -0.935 36.707 38.460 -1.363 0.000 0.970 869 Y HN 0.099 nan 8.280 nan 0.000 0.498 870 T N -1.233 112.756 114.554 -0.942 0.000 2.759 870 T HA -0.231 4.120 4.350 0.001 0.000 0.269 870 T C 2.001 176.443 174.700 -0.429 0.000 1.042 870 T CA 1.975 63.588 62.100 -0.813 0.000 1.140 870 T CB -0.985 67.501 68.868 -0.638 0.000 0.864 870 T HN 0.478 nan 8.240 nan 0.000 0.455 871 I N 0.690 121.087 120.570 -0.288 0.000 2.202 871 I HA -0.081 4.089 4.170 0.001 0.000 0.242 871 I C 2.862 178.867 176.117 -0.187 0.000 1.091 871 I CA 1.402 62.621 61.300 -0.135 0.000 1.368 871 I CB -0.376 37.601 38.000 -0.038 0.000 1.058 871 I HN 0.206 nan 8.210 nan 0.000 0.410 872 M N 0.283 119.754 119.600 -0.214 0.000 2.149 872 M HA -0.253 4.228 4.480 0.001 0.000 0.261 872 M C 2.334 178.391 176.300 -0.405 0.000 1.064 872 M CA 1.732 56.876 55.300 -0.259 0.000 1.102 872 M CB -0.362 32.153 32.600 -0.142 0.000 1.369 872 M HN 0.100 nan 8.290 nan 0.000 0.408 873 K N 0.229 120.403 120.400 -0.376 0.000 2.097 873 K HA -0.107 4.213 4.320 0.001 0.000 0.205 873 K C 1.646 178.131 176.600 -0.192 0.000 1.050 873 K CA 1.037 57.119 56.287 -0.343 0.000 0.938 873 K CB 0.098 32.329 32.500 -0.448 0.000 0.718 873 K HN 0.134 nan 8.250 nan 0.000 0.442 874 V N 1.649 121.449 119.914 -0.189 0.000 2.358 874 V HA -0.236 3.885 4.120 0.001 0.000 0.246 874 V C 2.217 178.152 176.094 -0.264 0.000 1.047 874 V CA 1.488 63.631 62.300 -0.262 0.000 1.035 874 V CB -0.321 31.112 31.823 -0.650 0.000 0.658 874 V HN 0.329 nan 8.190 nan 0.000 0.452 875 L N -0.740 120.347 121.223 -0.226 0.000 2.083 875 L HA -0.193 4.148 4.340 0.001 0.000 0.209 875 L C 2.385 179.175 176.870 -0.133 0.000 1.083 875 L CA 1.445 56.207 54.840 -0.129 0.000 0.752 875 L CB -0.544 41.483 42.059 -0.054 0.000 0.899 875 L HN 0.315 nan 8.230 nan 0.000 0.433 876 L N -0.628 120.460 121.223 -0.225 0.000 2.093 876 L HA -0.217 4.123 4.340 0.001 0.000 0.208 876 L C 2.539 179.357 176.870 -0.087 0.000 1.085 876 L CA 0.668 55.372 54.840 -0.226 0.000 0.755 876 L CB -0.439 41.408 42.059 -0.353 0.000 0.904 876 L HN 0.275 nan 8.230 nan 0.000 0.435 877 L N -0.008 121.188 121.223 -0.044 0.000 2.191 877 L HA -0.139 4.201 4.340 0.001 0.000 0.212 877 L C 1.587 178.528 176.870 0.118 0.000 1.103 877 L CA 1.747 56.609 54.840 0.038 0.000 0.769 877 L CB -0.198 41.855 42.059 -0.010 0.000 0.908 877 L HN 0.170 nan 8.230 nan 0.000 0.438 878 L N -1.215 120.070 121.223 0.103 0.000 2.928 878 L HA 0.245 4.586 4.340 0.001 0.000 0.246 878 L C 1.297 178.315 176.870 0.247 0.000 1.239 878 L CA -0.088 54.919 54.840 0.279 0.000 1.035 878 L CB -0.190 41.948 42.059 0.131 0.000 1.360 878 L HN 0.026 nan 8.230 nan 0.000 0.529 879 S N -0.984 114.788 115.700 0.121 0.000 2.524 879 S HA 0.124 4.594 4.470 0.001 0.000 0.215 879 S C 0.640 175.314 174.600 0.123 0.000 0.986 879 S CA 0.171 58.418 58.200 0.079 0.000 0.911 879 S CB 0.473 63.632 63.200 -0.067 0.000 0.805 879 S HN 0.311 nan 8.310 nan 0.000 0.501 880 T N 2.991 117.601 114.554 0.093 0.000 2.949 880 T HA 0.609 4.959 4.350 0.001 0.000 0.300 880 T C -0.409 174.232 174.700 -0.097 0.000 0.988 880 T CA -0.561 61.516 62.100 -0.039 0.000 0.993 880 T CB 1.216 70.054 68.868 -0.050 0.000 0.984 880 T HN 0.312 nan 8.240 nan 0.000 0.442 881 I N 0.289 120.728 120.570 -0.218 0.000 3.108 881 I HA 0.799 4.970 4.170 0.001 0.000 0.312 881 I C -3.079 172.902 176.117 -0.227 0.000 1.095 881 I CA -3.642 57.533 61.300 -0.209 0.000 1.000 881 I CB 2.048 39.833 38.000 -0.359 0.000 1.229 881 I HN 0.217 nan 8.210 nan 0.000 0.454 882 P HA 0.073 nan 4.420 nan 0.000 0.268 882 P C 0.145 177.405 177.300 -0.067 0.000 1.204 882 P CA -0.183 62.926 63.100 0.015 0.000 0.768 882 P CB 0.698 32.446 31.700 0.080 0.000 0.842 883 K N 2.619 122.982 120.400 -0.062 0.000 2.173 883 K HA -0.216 4.104 4.320 0.001 0.000 0.207 883 K C 0.249 176.825 176.600 -0.041 0.000 1.046 883 K CA 1.666 57.919 56.287 -0.057 0.000 0.929 883 K CB -0.104 32.373 32.500 -0.038 0.000 0.720 883 K HN 0.428 nan 8.250 nan 0.000 0.453 884 D N -0.096 120.287 120.400 -0.027 0.000 2.368 884 D HA 0.148 4.789 4.640 0.001 0.000 0.218 884 D C 0.409 176.691 176.300 -0.031 0.000 1.112 884 D CA 0.736 54.722 54.000 -0.023 0.000 0.834 884 D CB 0.578 41.371 40.800 -0.011 0.000 0.953 884 D HN 0.453 nan 8.370 nan 0.000 0.505 885 G N 0.771 109.539 108.800 -0.053 0.000 2.730 885 G HA2 -0.194 3.766 3.960 0.001 0.000 0.686 885 G HA3 -0.194 3.766 3.960 0.001 0.000 0.686 885 G C -0.513 174.340 174.900 -0.079 0.000 1.343 885 G CA -0.947 44.106 45.100 -0.078 0.000 0.826 885 G HN 0.069 nan 8.290 nan 0.000 0.582 886 L N 0.923 122.075 121.223 -0.119 0.000 2.479 886 L HA 0.588 4.928 4.340 0.001 0.000 0.249 886 L C 2.506 179.348 176.870 -0.046 0.000 1.178 886 L CA 0.835 55.616 54.840 -0.098 0.000 0.811 886 L CB -0.162 41.807 42.059 -0.151 0.000 1.187 886 L HN 1.324 nan 8.230 nan 0.000 0.480 887 K N 0.637 121.015 120.400 -0.036 0.000 2.057 887 K HA -0.018 4.303 4.320 0.001 0.000 0.207 887 K C 1.234 177.828 176.600 -0.010 0.000 1.049 887 K CA 1.789 58.063 56.287 -0.022 0.000 0.931 887 K CB -0.995 31.489 32.500 -0.026 0.000 0.714 887 K HN 0.806 nan 8.250 nan 0.000 0.440 888 S N 0.694 116.392 115.700 -0.003 0.000 2.514 888 S HA 0.434 4.904 4.470 0.001 0.000 0.179 888 S C 1.062 175.699 174.600 0.063 0.000 1.409 888 S CA 0.007 58.221 58.200 0.022 0.000 1.138 888 S CB 0.632 63.842 63.200 0.017 0.000 1.217 888 S HN 0.342 nan 8.310 nan 0.000 0.493 889 Q N 1.760 121.590 119.800 0.050 0.000 2.135 889 Q HA -0.087 4.254 4.340 0.001 0.000 0.204 889 Q C 2.022 178.116 176.000 0.157 0.000 0.981 889 Q CA 2.499 58.356 55.803 0.090 0.000 0.856 889 Q CB -0.400 28.364 28.738 0.043 0.000 0.902 889 Q HN 0.796 nan 8.270 nan 0.000 0.425 890 A N 0.050 122.927 122.820 0.095 0.000 1.877 890 A HA -0.040 4.280 4.320 0.001 0.000 0.216 890 A C 2.285 179.917 177.584 0.080 0.000 1.186 890 A CA 1.919 54.003 52.037 0.078 0.000 0.620 890 A CB -1.186 17.840 19.000 0.043 0.000 0.822 890 A HN 0.514 nan 8.150 nan 0.000 0.443 891 A N -1.140 121.728 122.820 0.079 0.000 1.933 891 A HA -0.019 4.302 4.320 0.001 0.000 0.218 891 A C 2.054 179.690 177.584 0.087 0.000 1.175 891 A CA 1.557 53.631 52.037 0.062 0.000 0.628 891 A CB -0.717 18.311 19.000 0.046 0.000 0.814 891 A HN 0.784 nan 8.150 nan 0.000 0.444 892 F N 1.225 121.181 119.950 0.009 0.000 2.102 892 F HA -0.160 4.368 4.527 0.001 0.000 0.298 892 F C 2.179 178.003 175.800 0.040 0.000 1.105 892 F CA 2.161 60.178 58.000 0.028 0.000 1.239 892 F CB -0.248 38.766 39.000 0.023 0.000 0.991 892 F HN 0.329 nan 8.300 nan 0.000 0.474 893 E N 0.109 120.306 120.200 -0.004 0.000 2.110 893 E HA -0.272 4.079 4.350 0.001 0.000 0.193 893 E C 2.108 178.623 176.600 -0.141 0.000 0.988 893 E CA 1.388 57.718 56.400 -0.116 0.000 0.804 893 E CB -0.473 29.271 29.700 0.074 0.000 0.745 893 E HN 0.668 nan 8.360 nan 0.000 0.458 894 E N 1.065 121.221 120.200 -0.074 0.000 2.047 894 E HA -0.188 4.163 4.350 0.001 0.000 0.191 894 E C 2.205 178.758 176.600 -0.079 0.000 0.987 894 E CA 0.860 57.226 56.400 -0.056 0.000 0.799 894 E CB -0.054 29.630 29.700 -0.026 0.000 0.752 894 E HN 0.186 nan 8.360 nan 0.000 0.449 895 M N 0.475 120.021 119.600 -0.091 0.000 2.132 895 M HA -0.183 4.297 4.480 0.001 0.000 0.263 895 M C 2.441 178.739 176.300 -0.003 0.000 1.065 895 M CA 1.554 56.836 55.300 -0.030 0.000 1.122 895 M CB -0.106 32.510 32.600 0.026 0.000 1.365 895 M HN -0.052 nan 8.290 nan 0.000 0.411 896 R N -0.546 119.819 120.500 -0.224 0.000 2.081 896 R HA -0.123 4.218 4.340 0.001 0.000 0.235 896 R C 1.849 178.132 176.300 -0.028 0.000 1.131 896 R CA 2.222 58.205 56.100 -0.194 0.000 0.960 896 R CB -0.467 29.528 30.300 -0.509 0.000 0.856 896 R HN 0.386 nan 8.270 nan 0.000 0.436 897 T N 0.564 115.083 114.554 -0.059 0.000 2.746 897 T HA -0.107 4.244 4.350 0.001 0.000 0.267 897 T C 1.345 176.049 174.700 0.006 0.000 1.039 897 T CA 1.853 63.952 62.100 -0.002 0.000 1.142 897 T CB -0.317 68.540 68.868 -0.019 0.000 0.866 897 T HN 0.497 nan 8.240 nan 0.000 0.444 898 N N -0.355 118.315 118.700 -0.050 0.000 2.120 898 N HA -0.107 4.634 4.740 0.001 0.000 0.188 898 N C 1.625 177.039 175.510 -0.160 0.000 1.024 898 N CA 1.105 54.077 53.050 -0.130 0.000 0.852 898 N CB -0.207 38.148 38.487 -0.220 0.000 1.003 898 N HN 0.369 nan 8.380 nan 0.000 0.424 899 Y N 1.363 121.647 120.300 -0.027 0.000 2.293 899 Y HA -0.018 4.533 4.550 0.001 0.000 0.291 899 Y C 2.062 177.980 175.900 0.029 0.000 1.137 899 Y CA 0.688 58.778 58.100 -0.016 0.000 1.202 899 Y CB -0.149 38.289 38.460 -0.037 0.000 0.990 899 Y HN 0.091 nan 8.280 nan 0.000 0.537 900 I N -0.238 120.454 120.570 0.203 0.000 2.315 900 I HA -0.305 3.865 4.170 0.001 0.000 0.248 900 I C 2.023 178.257 176.117 0.194 0.000 1.117 900 I CA 1.454 62.906 61.300 0.252 0.000 1.404 900 I CB -0.352 37.834 38.000 0.310 0.000 1.071 900 I HN 0.162 nan 8.210 nan 0.000 0.419 901 K N 0.333 120.782 120.400 0.081 0.000 2.148 901 K HA -0.190 4.131 4.320 0.001 0.000 0.204 901 K C 2.004 178.594 176.600 -0.015 0.000 1.050 901 K CA 1.043 57.332 56.287 0.004 0.000 0.942 901 K CB -0.055 32.427 32.500 -0.030 0.000 0.724 901 K HN 0.096 nan 8.250 nan 0.000 0.446 902 E N 1.335 121.530 120.200 -0.008 0.000 2.031 902 E HA -0.172 4.178 4.350 0.001 0.000 0.193 902 E C 1.776 178.390 176.600 0.024 0.000 0.994 902 E CA 0.832 57.222 56.400 -0.018 0.000 0.800 902 E CB -0.191 29.492 29.700 -0.027 0.000 0.752 902 E HN 0.111 nan 8.360 nan 0.000 0.447 903 L N 0.589 121.865 121.223 0.087 0.000 2.131 903 L HA -0.122 4.218 4.340 0.001 0.000 0.210 903 L C 2.208 179.167 176.870 0.148 0.000 1.092 903 L CA 1.673 56.579 54.840 0.110 0.000 0.759 903 L CB -0.364 41.774 42.059 0.131 0.000 0.903 903 L HN 0.004 nan 8.230 nan 0.000 0.435 904 R N 0.633 121.199 120.500 0.111 0.000 2.115 904 R HA -0.085 4.256 4.340 0.001 0.000 0.230 904 R C 2.248 178.442 176.300 -0.177 0.000 1.111 904 R CA 2.154 58.162 56.100 -0.153 0.000 0.976 904 R CB -0.746 29.321 30.300 -0.388 0.000 0.870 904 R HN 0.388 nan 8.270 nan 0.000 0.445 905 K N 0.102 120.438 120.400 -0.106 0.000 2.103 905 K HA 0.049 4.370 4.320 0.001 0.000 0.204 905 K C 1.992 178.545 176.600 -0.079 0.000 1.052 905 K CA 1.443 57.667 56.287 -0.105 0.000 0.945 905 K CB -0.685 31.769 32.500 -0.077 0.000 0.722 905 K HN 0.300 nan 8.250 nan 0.000 0.443 906 M N 0.625 120.200 119.600 -0.043 0.000 2.086 906 M HA -0.036 4.445 4.480 0.001 0.000 0.261 906 M C 2.125 178.405 176.300 -0.033 0.000 1.067 906 M CA 1.486 56.769 55.300 -0.027 0.000 1.116 906 M CB -0.276 32.318 32.600 -0.010 0.000 1.348 906 M HN 0.087 nan 8.290 nan 0.000 0.407 907 V N 0.085 119.983 119.914 -0.026 0.000 2.594 907 V HA -0.193 3.928 4.120 0.001 0.000 0.253 907 V C 1.303 177.339 176.094 -0.097 0.000 1.069 907 V CA 1.393 63.675 62.300 -0.031 0.000 1.082 907 V CB -1.118 30.723 31.823 0.029 0.000 0.680 907 V HN 0.514 nan 8.190 nan 0.000 0.469 915 G N -0.730 108.065 108.800 -0.008 0.000 3.361 915 G HA2 0.464 4.425 3.960 0.001 0.000 0.200 915 G HA3 0.464 4.425 3.960 0.001 0.000 0.200 915 G C 0.841 175.782 174.900 0.068 0.000 1.355 915 G CA 1.766 46.892 45.100 0.043 0.000 0.798 915 G HN 1.324 nan 8.290 nan 0.000 0.803 916 Q N 0.956 120.773 119.800 0.029 0.000 2.155 916 Q HA 0.557 4.898 4.340 0.001 0.000 0.220 916 Q C 1.999 178.012 176.000 0.022 0.000 0.819 916 Q CA 1.142 56.973 55.803 0.047 0.000 1.032 916 Q CB -0.033 28.723 28.738 0.030 0.000 1.151 916 Q HN 0.876 nan 8.270 nan 0.000 0.487 917 S N -1.471 114.187 115.700 -0.070 0.000 2.368 917 S HA -0.172 4.299 4.470 0.001 0.000 0.224 917 S C 1.649 176.151 174.600 -0.164 0.000 1.029 917 S CA 1.247 59.330 58.200 -0.196 0.000 0.988 917 S CB -0.704 62.248 63.200 -0.413 0.000 0.838 917 S HN 0.805 nan 8.310 nan 0.000 0.462 918 W N 1.953 123.288 121.300 0.059 0.000 2.381 918 W HA 0.031 4.692 4.660 0.001 0.000 0.301 918 W C 3.020 179.639 176.519 0.167 0.000 1.205 918 W CA 0.798 58.204 57.345 0.103 0.000 1.285 918 W CB -0.325 29.167 29.460 0.053 0.000 1.133 918 W HN 0.378 nan 8.180 nan 0.000 0.521 919 Q N 0.858 120.838 119.800 0.298 0.000 2.050 919 Q HA -0.263 4.078 4.340 0.001 0.000 0.202 919 Q C 2.327 178.456 176.000 0.216 0.000 0.980 919 Q CA 1.773 57.681 55.803 0.175 0.000 0.840 919 Q CB -0.181 28.600 28.738 0.071 0.000 0.898 919 Q HN 0.093 nan 8.270 nan 0.000 0.424 920 R N -0.152 120.445 120.500 0.162 0.000 2.080 920 R HA -0.189 4.152 4.340 0.001 0.000 0.236 920 R C 1.992 178.390 176.300 0.163 0.000 1.137 920 R CA 1.919 58.095 56.100 0.126 0.000 0.943 920 R CB -0.916 29.426 30.300 0.070 0.000 0.846 920 R HN 0.358 nan 8.270 nan 0.000 0.431 921 F N 0.162 120.145 119.950 0.055 0.000 2.095 921 F HA -0.252 4.276 4.527 0.001 0.000 0.298 921 F C 2.024 177.877 175.800 0.089 0.000 1.104 921 F CA 1.990 60.013 58.000 0.038 0.000 1.232 921 F CB -0.776 38.255 39.000 0.052 0.000 0.987 921 F HN 0.229 nan 8.300 nan 0.000 0.475 922 Y N 1.193 121.581 120.300 0.146 0.000 2.181 922 Y HA -0.245 4.306 4.550 0.001 0.000 0.288 922 Y C 2.348 178.193 175.900 -0.092 0.000 1.146 922 Y CA 2.186 60.311 58.100 0.042 0.000 1.164 922 Y CB -0.910 37.622 38.460 0.120 0.000 0.982 922 Y HN 0.261 nan 8.280 nan 0.000 0.515 923 Q N -0.029 119.913 119.800 0.237 0.000 2.119 923 Q HA -0.123 4.217 4.340 0.001 0.000 0.201 923 Q C 2.312 178.257 176.000 -0.093 0.000 0.972 923 Q CA 1.791 57.652 55.803 0.096 0.000 0.847 923 Q CB -0.145 28.683 28.738 0.150 0.000 0.903 923 Q HN 0.520 nan 8.270 nan 0.000 0.433 924 L N 0.212 121.347 121.223 -0.146 0.000 2.072 924 L HA -0.135 4.206 4.340 0.001 0.000 0.205 924 L C 2.672 179.336 176.870 -0.342 0.000 1.079 924 L CA 1.584 56.301 54.840 -0.205 0.000 0.752 924 L CB -0.920 41.005 42.059 -0.223 0.000 0.906 924 L HN 0.391 nan 8.230 nan 0.000 0.436 925 T N -3.552 110.659 114.554 -0.571 0.000 2.951 925 T HA -0.110 4.241 4.350 0.001 0.000 0.268 925 T C 1.941 176.500 174.700 -0.235 0.000 1.073 925 T CA 0.518 62.191 62.100 -0.712 0.000 1.134 925 T CB -0.083 68.084 68.868 -1.169 0.000 0.884 925 T HN 0.038 nan 8.240 nan 0.000 0.479 926 K N 0.883 121.124 120.400 -0.266 0.000 2.103 926 K HA 0.216 4.537 4.320 0.001 0.000 0.204 926 K C 2.190 178.739 176.600 -0.085 0.000 1.052 926 K CA 0.608 56.763 56.287 -0.221 0.000 0.945 926 K CB -0.665 31.542 32.500 -0.489 0.000 0.722 926 K HN 0.422 nan 8.250 nan 0.000 0.443 927 L N 0.808 121.979 121.223 -0.086 0.000 2.056 927 L HA -0.123 4.218 4.340 0.001 0.000 0.207 927 L C 2.172 179.031 176.870 -0.018 0.000 1.078 927 L CA 0.904 55.739 54.840 -0.009 0.000 0.749 927 L CB -0.150 41.944 42.059 0.059 0.000 0.901 927 L HN 0.080 nan 8.230 nan 0.000 0.433 928 L N -0.375 120.800 121.223 -0.080 0.000 2.042 928 L HA -0.264 4.076 4.340 0.001 0.000 0.210 928 L C 2.205 179.001 176.870 -0.124 0.000 1.076 928 L CA 1.370 56.126 54.840 -0.140 0.000 0.749 928 L CB -0.769 41.210 42.059 -0.134 0.000 0.893 928 L HN 0.295 nan 8.230 nan 0.000 0.432 929 D N -0.357 120.057 120.400 0.024 0.000 2.117 929 D HA -0.166 4.475 4.640 0.001 0.000 0.197 929 D C 2.397 178.748 176.300 0.085 0.000 0.987 929 D CA 1.671 55.730 54.000 0.098 0.000 0.829 929 D CB -0.145 40.862 40.800 0.344 0.000 0.961 929 D HN 0.335 nan 8.370 nan 0.000 0.460 930 S N -0.317 115.418 115.700 0.058 0.000 2.442 930 S HA -0.140 4.330 4.470 0.001 0.000 0.236 930 S C 1.898 176.501 174.600 0.005 0.000 1.007 930 S CA 0.640 58.871 58.200 0.053 0.000 0.965 930 S CB -0.223 62.993 63.200 0.026 0.000 0.773 930 S HN 0.073 nan 8.310 nan 0.000 0.504 931 M N 1.379 120.932 119.600 -0.078 0.000 2.213 931 M HA -0.045 4.436 4.480 0.001 0.000 0.263 931 M C 1.946 178.168 176.300 -0.132 0.000 1.062 931 M CA 1.476 56.699 55.300 -0.129 0.000 1.105 931 M CB -1.604 30.857 32.600 -0.232 0.000 1.385 931 M HN 0.534 nan 8.290 nan 0.000 0.417 932 H N -0.080 118.934 119.070 -0.094 0.000 2.352 932 H HA -0.161 4.396 4.556 0.001 0.000 0.299 932 H C 1.732 177.051 175.328 -0.015 0.000 1.097 932 H CA 1.391 57.382 56.048 -0.095 0.000 1.311 932 H CB 0.132 29.779 29.762 -0.192 0.000 1.377 932 H HN 0.315 nan 8.280 nan 0.000 0.504 933 D N 0.097 120.588 120.400 0.152 0.000 2.117 933 D HA -0.118 4.523 4.640 0.001 0.000 0.198 933 D C 2.149 178.472 176.300 0.037 0.000 0.982 933 D CA 0.461 54.519 54.000 0.097 0.000 0.828 933 D CB -0.291 40.562 40.800 0.089 0.000 0.967 933 D HN 0.178 nan 8.370 nan 0.000 0.464 934 L N 0.447 121.675 121.223 0.008 0.000 2.017 934 L HA -0.124 4.216 4.340 0.001 0.000 0.208 934 L C 2.137 178.979 176.870 -0.048 0.000 1.073 934 L CA 1.373 56.196 54.840 -0.028 0.000 0.745 934 L CB -0.492 41.539 42.059 -0.047 0.000 0.894 934 L HN -0.118 nan 8.230 nan 0.000 0.432 935 V N -0.894 118.988 119.914 -0.054 0.000 2.490 935 V HA -0.249 3.871 4.120 0.001 0.000 0.250 935 V C 2.793 178.840 176.094 -0.078 0.000 1.061 935 V CA 1.679 63.923 62.300 -0.092 0.000 1.064 935 V CB -0.695 31.069 31.823 -0.099 0.000 0.670 935 V HN 0.676 nan 8.190 nan 0.000 0.461 936 S N 0.007 115.696 115.700 -0.018 0.000 2.368 936 S HA -0.238 4.233 4.470 0.001 0.000 0.225 936 S C 1.736 176.324 174.600 -0.021 0.000 1.030 936 S CA 1.971 60.167 58.200 -0.006 0.000 0.999 936 S CB -0.372 62.851 63.200 0.037 0.000 0.844 936 S HN 0.647 nan 8.310 nan 0.000 0.459 937 D N 1.205 121.598 120.400 -0.011 0.000 2.123 937 D HA 0.015 4.656 4.640 0.001 0.000 0.200 937 D C 2.000 178.299 176.300 -0.002 0.000 0.976 937 D CA 0.839 54.842 54.000 0.005 0.000 0.831 937 D CB -0.433 40.368 40.800 0.002 0.000 0.974 937 D HN 0.393 nan 8.370 nan 0.000 0.469 938 L N 0.209 121.398 121.223 -0.057 0.000 2.046 938 L HA -0.131 4.210 4.340 0.001 0.000 0.208 938 L C 2.494 179.315 176.870 -0.081 0.000 1.077 938 L CA 0.715 55.510 54.840 -0.074 0.000 0.747 938 L CB -0.344 41.631 42.059 -0.139 0.000 0.896 938 L HN 0.044 nan 8.230 nan 0.000 0.432 939 L N -0.505 120.590 121.223 -0.214 0.000 2.093 939 L HA -0.199 4.142 4.340 0.001 0.000 0.208 939 L C 2.593 179.149 176.870 -0.524 0.000 1.085 939 L CA 1.080 55.613 54.840 -0.513 0.000 0.755 939 L CB -0.434 41.268 42.059 -0.596 0.000 0.904 939 L HN 0.320 nan 8.230 nan 0.000 0.435 940 E N 0.172 120.276 120.200 -0.159 0.000 2.085 940 E HA -0.289 4.062 4.350 0.001 0.000 0.194 940 E C 2.129 178.831 176.600 0.170 0.000 0.994 940 E CA 1.529 57.954 56.400 0.042 0.000 0.801 940 E CB -0.098 29.653 29.700 0.086 0.000 0.743 940 E HN 0.411 nan 8.360 nan 0.000 0.453 941 F N 0.311 120.286 119.950 0.041 0.000 2.163 941 F HA -0.171 4.356 4.527 0.001 0.000 0.297 941 F C 2.497 178.445 175.800 0.247 0.000 1.094 941 F CA 1.351 59.442 58.000 0.152 0.000 1.290 941 F CB -0.401 38.658 39.000 0.097 0.000 1.017 941 F HN 0.221 nan 8.300 nan 0.000 0.483 942 C N 0.524 120.060 119.300 0.394 0.000 2.413 942 C HA -0.222 4.238 4.460 0.001 0.000 0.276 942 C C 2.836 178.110 174.990 0.473 0.000 1.236 942 C CA 1.142 60.414 59.018 0.423 0.000 1.735 942 C CB -1.688 26.211 27.740 0.267 0.000 2.031 942 C HN 0.505 nan 8.230 nan 0.000 0.474 943 F N 0.036 120.159 119.950 0.289 0.000 2.171 943 F HA 0.014 4.541 4.527 0.001 0.000 0.300 943 F C 2.239 178.180 175.800 0.236 0.000 1.090 943 F CA 1.361 59.496 58.000 0.224 0.000 1.293 943 F CB -1.890 37.216 39.000 0.176 0.000 1.013 943 F HN 0.414 nan 8.300 nan 0.000 0.486 944 Y N 1.628 122.089 120.300 0.269 0.000 2.133 944 Y HA -0.253 4.298 4.550 0.001 0.000 0.287 944 Y C 2.766 178.714 175.900 0.081 0.000 1.134 944 Y CA 2.483 60.649 58.100 0.110 0.000 1.133 944 Y CB -0.905 37.535 38.460 -0.032 0.000 0.987 944 Y HN 0.116 nan 8.280 nan 0.000 0.502 945 T N -1.835 112.724 114.554 0.009 0.000 2.915 945 T HA -0.224 4.127 4.350 0.001 0.000 0.269 945 T C 1.775 176.573 174.700 0.164 0.000 1.071 945 T CA 1.235 63.339 62.100 0.006 0.000 1.132 945 T CB -1.118 67.883 68.868 0.221 0.000 0.878 945 T HN 0.398 nan 8.240 nan 0.000 0.479 946 F N 2.307 122.269 119.950 0.021 0.000 2.113 946 F HA 0.167 4.694 4.527 0.001 0.000 0.297 946 F C 2.645 178.321 175.800 -0.207 0.000 1.103 946 F CA 0.889 58.699 58.000 -0.317 0.000 1.248 946 F CB -0.142 38.655 39.000 -0.339 0.000 0.999 946 F HN -0.052 nan 8.300 nan 0.000 0.475 947 R N -0.046 120.417 120.500 -0.062 0.000 2.096 947 R HA -0.098 4.243 4.340 0.001 0.000 0.235 947 R C 0.937 177.105 176.300 -0.220 0.000 1.127 947 R CA 1.318 57.329 56.100 -0.148 0.000 0.968 947 R CB -0.364 29.910 30.300 -0.043 0.000 0.861 947 R HN 0.267 nan 8.270 nan 0.000 0.440 948 E N 0.344 120.375 120.200 -0.281 0.000 2.423 948 E HA 0.018 4.368 4.350 0.001 0.000 0.198 948 E C 1.232 177.739 176.600 -0.155 0.000 1.038 948 E CA 0.076 56.324 56.400 -0.254 0.000 1.011 948 E CB 0.774 30.213 29.700 -0.434 0.000 1.118 948 E HN 0.231 nan 8.360 nan 0.000 0.451 949 S N -0.256 115.372 115.700 -0.120 0.000 2.399 949 S HA -0.247 4.224 4.470 0.001 0.000 0.231 949 S C 1.942 176.559 174.600 0.028 0.000 1.022 949 S CA 1.458 59.666 58.200 0.013 0.000 0.983 949 S CB -0.263 62.958 63.200 0.035 0.000 0.803 949 S HN 0.415 nan 8.310 nan 0.000 0.480 950 H N 1.762 120.782 119.070 -0.083 0.000 2.333 950 H HA 0.305 4.862 4.556 0.001 0.000 0.302 950 H C 2.259 177.564 175.328 -0.038 0.000 1.075 950 H CA 1.673 57.688 56.048 -0.055 0.000 1.348 950 H CB -0.823 28.897 29.762 -0.070 0.000 1.393 950 H HN 0.461 nan 8.280 nan 0.000 0.509 951 A N 0.499 123.262 122.820 -0.094 0.000 1.930 951 A HA -0.053 4.267 4.320 0.001 0.000 0.217 951 A C 2.348 179.868 177.584 -0.107 0.000 1.175 951 A CA 1.466 53.428 52.037 -0.125 0.000 0.627 951 A CB -0.715 18.258 19.000 -0.045 0.000 0.815 951 A HN 0.477 nan 8.150 nan 0.000 0.443 952 L N -2.013 119.166 121.223 -0.073 0.000 2.418 952 L HA 0.028 4.368 4.340 0.001 0.000 0.218 952 L C 0.510 177.366 176.870 -0.023 0.000 1.125 952 L CA 0.660 55.482 54.840 -0.031 0.000 0.835 952 L CB -0.237 41.814 42.059 -0.012 0.000 0.953 952 L HN 0.354 nan 8.230 nan 0.000 0.454 953 K N -0.490 119.879 120.400 -0.051 0.000 3.129 953 K HA -0.139 4.182 4.320 0.001 0.000 0.273 953 K C -0.542 176.067 176.600 0.015 0.000 1.123 953 K CA 0.002 56.267 56.287 -0.036 0.000 0.800 953 K CB -1.851 30.619 32.500 -0.049 0.000 1.238 953 K HN 0.054 nan 8.250 nan 0.000 0.492 954 V N 1.689 121.637 119.914 0.055 0.000 2.383 954 V HA 0.121 4.242 4.120 0.001 0.000 0.275 954 V C 0.690 176.840 176.094 0.094 0.000 1.036 954 V CA -0.336 61.998 62.300 0.057 0.000 0.889 954 V CB 1.345 33.232 31.823 0.106 0.000 0.985 954 V HN 0.150 nan 8.190 nan 0.000 0.459 955 E N 3.930 124.127 120.200 -0.006 0.000 2.277 955 E HA 0.556 4.907 4.350 0.001 0.000 0.274 955 E C -1.437 175.119 176.600 -0.074 0.000 1.022 955 E CA -0.319 56.115 56.400 0.057 0.000 0.853 955 E CB 1.531 31.250 29.700 0.033 0.000 1.086 955 E HN 0.483 nan 8.360 nan 0.000 0.397 956 F N 1.456 121.462 119.950 0.094 0.000 2.556 956 F HA 0.343 4.870 4.527 0.001 0.000 0.314 956 F C -2.101 173.756 175.800 0.095 0.000 1.106 956 F CA -2.321 55.758 58.000 0.131 0.000 0.911 956 F CB 1.409 40.548 39.000 0.231 0.000 1.190 956 F HN 0.250 nan 8.300 nan 0.000 0.448 957 P HA 0.290 nan 4.420 nan 0.000 0.274 957 P C 0.231 177.614 177.300 0.139 0.000 1.237 957 P CA -0.269 62.913 63.100 0.136 0.000 0.793 957 P CB 0.966 32.721 31.700 0.092 0.000 0.977 958 A N 1.751 124.627 122.820 0.093 0.000 1.917 958 A HA -0.270 4.050 4.320 0.001 0.000 0.219 958 A C 2.036 179.645 177.584 0.041 0.000 1.182 958 A CA 2.363 54.442 52.037 0.069 0.000 0.633 958 A CB -1.356 17.672 19.000 0.047 0.000 0.819 958 A HN 0.594 nan 8.150 nan 0.000 0.448 959 M N -1.012 118.604 119.600 0.026 0.000 2.108 959 M HA -0.113 4.367 4.480 0.001 0.000 0.261 959 M C 1.671 177.922 176.300 -0.082 0.000 1.066 959 M CA 1.742 57.030 55.300 -0.020 0.000 1.107 959 M CB -0.586 32.007 32.600 -0.011 0.000 1.356 959 M HN 0.246 nan 8.290 nan 0.000 0.406 960 L N -1.013 120.186 121.223 -0.040 0.000 2.109 960 L HA -0.057 4.283 4.340 0.001 0.000 0.207 960 L C 2.359 179.178 176.870 -0.085 0.000 1.086 960 L CA 1.003 55.776 54.840 -0.111 0.000 0.760 960 L CB -0.914 41.217 42.059 0.121 0.000 0.910 960 L HN 0.163 nan 8.230 nan 0.000 0.437 961 V N -0.573 119.388 119.914 0.079 0.000 2.332 961 V HA -0.329 3.792 4.120 0.001 0.000 0.248 961 V C 2.518 178.595 176.094 -0.028 0.000 1.055 961 V CA 1.909 64.285 62.300 0.127 0.000 1.038 961 V CB -0.483 31.450 31.823 0.184 0.000 0.651 961 V HN 0.522 nan 8.190 nan 0.000 0.450 962 E N -0.010 120.161 120.200 -0.049 0.000 2.038 962 E HA -0.228 4.123 4.350 0.001 0.000 0.195 962 E C 2.200 178.711 176.600 -0.148 0.000 1.000 962 E CA 1.907 58.261 56.400 -0.076 0.000 0.803 962 E CB -0.159 29.504 29.700 -0.061 0.000 0.750 962 E HN 0.599 nan 8.360 nan 0.000 0.448 963 I N 0.750 121.182 120.570 -0.229 0.000 2.113 963 I HA -0.299 3.871 4.170 0.001 0.000 0.238 963 I C 2.472 178.414 176.117 -0.292 0.000 1.070 963 I CA 1.092 62.208 61.300 -0.306 0.000 1.332 963 I CB -0.280 37.381 38.000 -0.565 0.000 1.044 963 I HN 0.191 nan 8.210 nan 0.000 0.402 964 I N 0.097 120.433 120.570 -0.390 0.000 2.226 964 I HA -0.284 3.887 4.170 0.001 0.000 0.245 964 I C 2.675 178.495 176.117 -0.496 0.000 1.100 964 I CA 1.185 62.208 61.300 -0.462 0.000 1.374 964 I CB -0.458 36.980 38.000 -0.937 0.000 1.057 964 I HN 0.159 nan 8.210 nan 0.000 0.413 965 S N 0.309 115.772 115.700 -0.396 0.000 2.372 965 S HA -0.307 4.164 4.470 0.001 0.000 0.227 965 S C 1.697 176.206 174.600 -0.153 0.000 1.044 965 S CA 2.276 60.372 58.200 -0.174 0.000 1.050 965 S CB -0.381 62.795 63.200 -0.039 0.000 0.901 965 S HN 0.536 nan 8.310 nan 0.000 0.447 966 D N 0.063 120.374 120.400 -0.149 0.000 2.162 966 D HA -0.036 4.604 4.640 0.001 0.000 0.205 966 D C 2.124 178.349 176.300 -0.125 0.000 0.964 966 D CA 0.783 54.710 54.000 -0.121 0.000 0.847 966 D CB -0.171 40.562 40.800 -0.113 0.000 0.988 966 D HN 0.354 nan 8.370 nan 0.000 0.480 967 Q N 0.081 119.807 119.800 -0.123 0.000 2.050 967 Q HA -0.154 4.186 4.340 0.001 0.000 0.202 967 Q C 2.357 178.304 176.000 -0.087 0.000 0.980 967 Q CA 0.976 56.764 55.803 -0.025 0.000 0.840 967 Q CB -0.266 28.566 28.738 0.156 0.000 0.898 967 Q HN 0.411 nan 8.270 nan 0.000 0.424 968 L N 0.533 121.527 121.223 -0.382 0.000 1.997 968 L HA -0.184 4.157 4.340 0.001 0.000 0.216 968 L C -0.833 175.825 176.870 -0.353 0.000 1.074 968 L CA 1.772 56.135 54.840 -0.794 0.000 0.763 968 L CB -0.916 40.592 42.059 -0.919 0.000 0.890 968 L HN 0.228 nan 8.230 nan 0.000 0.434 969 P HA -0.152 nan 4.420 nan 0.000 0.217 969 P C 1.128 178.411 177.300 -0.028 0.000 1.150 969 P CA 1.477 64.521 63.100 -0.094 0.000 0.832 969 P CB 0.024 31.682 31.700 -0.070 0.000 0.787 970 K N -0.625 119.778 120.400 0.007 0.000 2.025 970 K HA -0.069 4.252 4.320 0.001 0.000 0.207 970 K C 1.976 178.658 176.600 0.137 0.000 1.049 970 K CA 1.251 57.596 56.287 0.097 0.000 0.933 970 K CB -0.962 31.642 32.500 0.175 0.000 0.714 970 K HN -0.006 nan 8.250 nan 0.000 0.438 971 V N 2.074 122.087 119.914 0.166 0.000 2.295 971 V HA -0.217 3.904 4.120 0.001 0.000 0.246 971 V C 1.900 178.068 176.094 0.122 0.000 1.049 971 V CA 1.778 64.191 62.300 0.188 0.000 1.024 971 V CB -0.399 31.625 31.823 0.335 0.000 0.648 971 V HN 0.335 nan 8.190 nan 0.000 0.447 972 E N 0.560 120.806 120.200 0.076 0.000 2.347 972 E HA -0.121 4.230 4.350 0.001 0.000 0.196 972 E C 2.092 178.718 176.600 0.044 0.000 1.008 972 E CA 1.252 57.691 56.400 0.064 0.000 0.852 972 E CB -0.131 29.586 29.700 0.029 0.000 0.783 972 E HN 0.741 nan 8.360 nan 0.000 0.505 973 S N -0.747 114.975 115.700 0.036 0.000 2.593 973 S HA 0.183 4.653 4.470 0.001 0.000 0.217 973 S C 1.538 176.155 174.600 0.028 0.000 0.966 973 S CA 0.262 58.478 58.200 0.027 0.000 0.914 973 S CB 0.497 63.710 63.200 0.022 0.000 0.776 973 S HN 0.312 nan 8.310 nan 0.000 0.523 974 G N 1.490 110.311 108.800 0.035 0.000 2.136 974 G HA2 -0.290 3.671 3.960 0.001 0.000 0.242 974 G HA3 -0.290 3.671 3.960 0.001 0.000 0.242 974 G C 0.356 175.258 174.900 0.005 0.000 0.989 974 G CA 0.249 45.359 45.100 0.018 0.000 0.682 974 G HN 0.587 nan 8.290 nan 0.000 0.522 975 N N 0.373 119.089 118.700 0.027 0.000 2.461 975 N HA 0.458 5.199 4.740 0.001 0.000 0.188 975 N C 0.961 176.450 175.510 -0.035 0.000 1.134 975 N CA 0.773 53.841 53.050 0.030 0.000 0.878 975 N CB 0.286 38.826 38.487 0.089 0.000 0.972 975 N HN 0.768 nan 8.380 nan 0.000 0.456 976 A N 0.840 123.581 122.820 -0.131 0.000 2.260 976 A HA 0.354 4.674 4.320 0.001 0.000 0.314 976 A C -0.232 177.173 177.584 -0.299 0.000 1.257 976 A CA -0.519 51.250 52.037 -0.447 0.000 0.871 976 A CB 0.552 19.279 19.000 -0.455 0.000 1.166 976 A HN 0.093 nan 8.150 nan 0.000 0.522 977 K N 4.174 124.381 120.400 -0.322 0.000 2.339 977 K HA 0.504 4.824 4.320 0.001 0.000 0.264 977 K C -2.968 173.498 176.600 -0.224 0.000 0.986 977 K CA -1.957 54.206 56.287 -0.205 0.000 0.866 977 K CB 1.372 33.785 32.500 -0.144 0.000 1.103 977 K HN 0.337 nan 8.250 nan 0.000 0.441 978 P HA 0.121 nan 4.420 nan 0.000 0.276 978 P C -0.969 176.158 177.300 -0.288 0.000 1.235 978 P CA -0.191 62.617 63.100 -0.486 0.000 0.772 978 P CB 0.647 31.883 31.700 -0.774 0.000 0.871 979 L N 4.347 125.435 121.223 -0.224 0.000 2.282 979 L HA 0.423 4.764 4.340 0.001 0.000 0.288 979 L C -0.249 176.511 176.870 -0.184 0.000 1.033 979 L CA -0.603 54.174 54.840 -0.105 0.000 0.807 979 L CB 0.340 42.361 42.059 -0.064 0.000 1.209 979 L HN 0.371 nan 8.230 nan 0.000 0.423 980 Y N 1.310 121.528 120.300 -0.135 0.000 2.549 980 Y HA 0.332 4.883 4.550 0.001 0.000 0.339 980 Y C 0.392 176.113 175.900 -0.299 0.000 1.053 980 Y CA -0.407 57.629 58.100 -0.106 0.000 1.105 980 Y CB 1.625 40.073 38.460 -0.021 0.000 1.258 980 Y HN 0.339 nan 8.280 nan 0.000 0.478 981 F N -0.834 119.109 119.950 -0.013 0.000 2.317 981 F HA 0.090 4.618 4.527 0.001 0.000 0.293 981 F C 0.543 175.988 175.800 -0.592 0.000 1.085 981 F CA 0.671 58.459 58.000 -0.354 0.000 1.390 981 F CB 0.103 38.766 39.000 -0.560 0.000 1.077 981 F HN 0.540 nan 8.300 nan 0.000 0.517 982 H N -2.164 117.067 119.070 0.268 0.000 3.196 982 H HA 0.794 5.351 4.556 0.001 0.000 0.303 982 H C -0.242 175.132 175.328 0.077 0.000 1.605 982 H CA -1.207 54.928 56.048 0.145 0.000 1.351 982 H CB 1.142 30.957 29.762 0.089 0.000 1.860 982 H HN -0.298 nan 8.280 nan 0.000 0.697 983 R N 0.000 120.590 120.500 0.149 0.000 2.786 983 R HA 0.000 4.341 4.340 0.001 0.000 0.208 983 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 983 R CB 0.000 30.175 30.300 -0.208 0.000 0.687 983 R HN 0.000 nan 8.270 nan 0.000 0.535